Triticonazole - analytical standard, ≥99.2% , CAS No.131983-72-7

CAS: 131983-72-7 Cat. No.: T114742 Formula: C₁₇H₂₀ClN₃O Peso molecolare: 317.81 Numero EC: 603-543-7 PubChem CID: 6537961

GRADE & PURITY Analytical standard, ≥99.2%

Synonyms

(5e)-5-[(4-chlorophenyl)methylene]-2,2-dimethyl-1-(1h-1,2,4-triazol-1-ylmethyl)cyclopentanol | Premise | Di-p-tolyl sulphone | NCGC00168342-01 | (5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol | NCGC00168342-02 | HSD

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

(5e)-5-[(4-chlorophenyl)methylene]-2,2-dimethyl-1-(1h-1,2,4-triazol-1-ylmethyl)cyclopentanol | Premise | Di-p-tolyl sulphone | NCGC00168342-01 | (5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol | NCGC00168342-02 | HSD

Specifiche e purezza

analytical standard, ≥99.2%

Meccanismi biochimici e fisiologici

Triazole antifungal agent. Cytochrome P450 inhibitor. Inhibits ergosterol biosynthesis. Induces gene expression changes and shows fungistatic effects in vivo.

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

Standard analitico

Tipo di azione

INHIBITOR

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purezza

≥99.2%

Nomi e identificatori

Pubchem Sid

528773078

Sorrisi canonici

CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C

IUPAC Name

(5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

InChIKey

PPDBOQMNKNNODG-NTEUORMPSA-N

INCHI

1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+

Isomeri SMILES

CC1(CC/C(=C\C2=CC=C(C=C2)Cl)/C1(CN3C=NC=N3)O)C

WGK Germania

2

RTECS

GY4705000

PubChem CID

6537961

Peso molecolare

317.81

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Cyclopentanols Aryl chlorides Triazoles Tertiary alcohols Heteroaromatic compounds Cyclic alcohols and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Cyclopentanol - Azole - Heteroaromatic compound - Cyclic alcohol - 1,2,4-triazole - Tertiary 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
• Descrizione: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: tertiary alcohol - monochlorobenzenes - olefinic compound - triazoles - cyclopentanols

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 317.800 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 317.129 Da
• Monoisotopic Mass: 317.129 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 432.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1