Metconazole Solution in Acetonitrile - 1000μg/mL in Acetonitrile, uncertainty 2% , CAS No.125116-23-6

CAS: 125116-23-6 Cat. No.: BWY397793 Molecular Weight: 319.83 EC Number: 603-031-3

GRADE & PURITY 1000μg/mL in Acetonitrile, uncertainty 2%

Synonyms

NCGC00255246-01 | 5-(4-chlorobenzyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol | UNII-A2F791945Q | DTXCID2014497 | Tox21_302273 | DTXSID4034497 | SCHEMBL21013 | CAS-125116-23-6 | Laninamivir (INN) | J-005200 | 5-[(4-chlorophenyl)methyl]-2,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

NCGC00255246-01 | 5-(4-chlorobenzyl)-2, 2-dimethyl-1-(1H-1, 2, 4-triazol-1-ylmethyl)cyclopentanol | UNII-A2F791945Q | DTXCID2014497 | Tox21_302273 | DTXSID4034497 | SCHEMBL21013 | CAS-125116-23-6 | Laninamivir (INN) | J-005200 | 5-[(4-chlorophenyl)methyl]-2,

Specifications & Purity

1000μg/mL in Acetonitrile, uncertainty 2%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
• InChIKey: XWPZUHJBOLQNMN-UHFFFAOYSA-N
• INCHI: 1S/C17H22ClN3O/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/h3-6,11-12,14,22H,7-10H2,1-2H3
• Isomeric SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C
• UN Number: 3077
• Molecular Weight: 319.83
• Reaxy-Rn: 8333708
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8333708&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Iridoids and derivatives
• Alternative Parents: Monocyclic monoterpenoids Aromatic monoterpenoids Chlorobenzenes 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: Aromatic monoterpenoid - 11-noriridane monoterpenoid - Monocyclic monoterpenoid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Cyclopentanol - Benzenoid - 1,2,4-triazole - Tertiary alcohol - Azole - Cyclic alcohol - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.
• 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

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

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

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

Associated Targets(non-human)

Rhodotorula mucilaginosa (339 Activities)

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

Rattus norvegicus (775804 Activities)

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

Botrytis cinerea (4183 Activities)

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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

Fusarium graminearum (1554 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 319.800 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 319.145 Da
• Monoisotopic Mass: 319.145 Da
• Topological Polar Surface Area: 50.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 384.000
• 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

References

1. Fanglin Liu, Yongqiang Pang, Dexiang Liu, Qianwen Cao, Ying Rong, Xinglin Liao, Qiman Jiang, Peirong Xu, Di Chen, Xia Xu.  (2023)  Artemisia argyi essential oil as a green extraction solvent for in-syringe kapok fiber-supported liquid-phase microextraction and determination of triazole fungicide residues.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.109868]

2. Jianmin Sang, Hong Wang, Yang Yu, Zhongyao Ji, Miaomiao Xia, Ting Hao, Linxi Li, Ren-shan Ge.  (2023)  Azole fungicides inhibit human and rat gonadal 3β-hydroxysteroid dehydrogenases: Structure-activity relationship and in silico docking analysis.  FOOD AND CHEMICAL TOXICOLOGY,      [PMID:37703925] [10.1016/j.fct.2023.114028]

3. Yingna Zhai, Shaowei Wang, Bingru Zhang, Yunbing Tang, Hong Wang, Jingjing Li, Zhiyan Hu, Yiyan Wang, Huitao Li, Ren-shan Ge.  (2023)  The analysis of pesticides and fungicides in the inhibition of human and rat placental 3β-hydroxysteroid dehydrogenase activity: Mode of inhibition and mechanism.  TOXICOLOGY LETTERS,      [PMID:36965607] [10.1016/j.toxlet.2023.03.002]

4. Xin-Li Xu, Bin Wang, Yu-Wei Liu, Wen-Xuan Li, Jian-Yuan Wu, Hang Yuan, Xia Xu, Di Chen.  (2022)  In-pipette-tip natural-feather-supported liquid microextraction for conveniently extracting hydrophobic compounds in aqueous samples: A proof-of-concept study.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2022.108274]

5. Liwang Fei, Lingyun Hao.  (2024)  In Vitro and Ex Vivo Antifungal Activities of Metconazole against the Rice Blast Fungus Pyricularia oryzae.  MOLECULES,  29  (6): (1353).  [PMID:38542989] [10.3390/molecules29061353]

6. 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]

7. Haonan Zhang, Donglai Zhang, Bin Yu, Qiuyu Xiong, Yun Fang, Zifeng Yang, Zerui Li, Jingli Cheng, Jinhao Zhao.  (2025)  Tunable Release Poly(butylene oxalate) Fungicide Nanocarrier for Long-Term Fusarium Crown Rot Management.  ACS Applied Materials & Interfaces,      [PMID:40962290] [10.1021/acsami.5c13386]

8. Yuanyuan Zheng, Manyi Wang, Mengyuan Lv, Yu Huang, Bingyu Wang, Chenqi Niu, Di Chen.  (2025)  A disposable and ready-to-use liquid-filled stick microextraction method for the efficient extraction and determination of triazole fungicide residues in tea beverages and herbal extracts.  TALANTA,      [PMID:40286744] [10.1016/j.talanta.2025.128187]

9. Yuxin Wang, Jin Liu, Suzhen Li, Jizhen Fu, Xiaowen Wang, Li Li, Xu Jing.  (2025)  Automated high-throughput dispersive liquid-liquid microextraction coupled with UHPLC-MS/MS for detecting triazole fungicides in water, juices, wine, and tea.  Food Chemistry-X,      [PMID:40686910] [10.1016/j.fochx.2025.102712]

10. Haonan Zhang, Yun Fang, Bin Yu, Zhengang Xie, Qiuyu Xiong, Donglai Zhang, Zifeng Yang, Zerui Li, Jingli Cheng, Jinhao Zhao.  (2026)  Preparation of multifunctional lignocellulosic microcapsules-protectants for high-efficiency green control of fusarium crown rot in wheat.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2026.173128]