Triadimenol - analytical standard, mixture of isomers , CAS No.55219-65-3

CAS: 55219-65-3 Cat. No.: T109895 Peso molecular: 295.76 Beilstein Registry Number: 616470 Número EC: 259-537-6 PubChem CID: 41368

GRADE & PURITY Analytical standard, mixture of isomers

Synonyms

NCGC00088160-03 | a-(4-chlorophenoxy)-b-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol | Baytan | DTXSID0032493 | NCGC00066947-04 | NCGC00088160-02 | Opera_ID_422 | W-105579 | beta-(4-Chlorophenoxy)-alpha-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

NCGC00088160-03 | a-(4-chlorophenoxy)-b-(1, 1-dimethylethyl)-1H-1, 2, 4-triazole-1-ethanol | Baytan | DTXSID0032493 | NCGC00066947-04 | NCGC00088160-02 | Opera_ID_422 | W-105579 | beta-(4-Chlorophenoxy)-alpha-(1, 1-dimethylethyl)-1H-1, 2, 4-triazole-1-ethanol |

Especificaciones y pureza

analytical standard, mixture of isomers

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Analytical standard

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O
• IUPAC Name: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
• InChIKey: BAZVSMNPJJMILC-UHFFFAOYSA-N
• INCHI: 1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3
• Isómeros SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O
• PubChem CID: 41368
• Peso molecular: 295.76
• Beilstein: 616470

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Chlorobenzenes Aryl chlorides Triazoles Heteroaromatic compounds Secondary alcohols Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Azole - Heteroaromatic compound - 1,2,4-triazole - Secondary alcohol - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• External Descriptors: Conazole fungicides

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (1 Activities)

Discover Target: HSP90AA1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

Discover Target: HSP90AA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SNCA Tchem Alpha-synuclein (10960 Activities)

Discover Target: SNCA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Galc Galactocerebrosidase (11 Activities)

Discover Target: Galc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Saccharomyces cerevisiae (19171 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pichia kudriavzevii (7448 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Plasmodium falciparum (966862 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cryptococcus neoformans (21258 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida (1648 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida albicans (78123 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nakaseomyces glabratus (9108 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Candida parapsilosis (8521 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Diutina rugosa (288 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Penicillium digitatum (260 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Starmerella stellata (8 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Hanseniaspora uvarum (28 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wickerhamomyces anomalus (305 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pichia fermentans (14 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pichia norvegensis (331 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rhodotorula (46 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Saccharomycopsis (8 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSP90 (947 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

cyp51 Cytochrome P450 14alpha-demethylase (59 Activities)

Discover Target: cyp51

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water.
• Punto de inflamación (°C): 100°C
• Peso molecular: 295.760 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 295.109 Da
• Monoisotopic Mass: 295.109 Da
• Topological Polar Surface Area: 60.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 303.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Referencias

1. Tong Li, Hui Li, Jia Chen, Yongliang Yu, Shuai Chen, Jianhua Wang, Hongdeng Qiu.  (2024)  Histidine-modified pillar[5]arene-functionalized mesoporous silica materials for highly selective enantioseparation.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:38776604] [10.1016/j.chroma.2024.465011]

2. Jin Liu, Yuanjun Nie, Yu Niu, Li Li, Xu Jing.  (2024)  Lignin-based emulsive liquid-liquid microextraction for detecting triazole fungicides in water, juice, vinegar, and alcoholic beverages via UHPLC-MS/MS.  FOOD CHEMISTRY,      [PMID:39018619] [10.1016/j.foodchem.2024.140407]

3. Mingming Chen, Xiaojing Lai, Bihang Su, Xiancai Jiang, Jinhua Xu, Fengfu Fu, Zhenyu Lin, Yongqing Dong.  (2024)  Rapid detection of tebuconazole based on hydrogel SERS chips.  TALANTA,      [PMID:38795591] [10.1016/j.talanta.2024.126309]

4. Longhui Luo, Dongmei Chen, Xiufang Yan, Chao Kang, Wei Tian, Qian Liu, Xiaoying Yang, Tingting Chen, Youhua Long.  (2025)  Dynamic visual monitoring of triazole pesticide residues and penetration behavior in fruits and vegetables by surface-enhanced Raman spectroscopy combined with chemometrics.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.114057]