Metconazole - ≥96% , CAS No.125116-23-6

CAS: 125116-23-6 Cat. No.: M301997 Formula: C₁₇H₂₂ClN₃O Molecular Weight: 319.83 EC Number: 603-031-3

GRADE & PURITY ≥96%

Synonyms

Metconazole|125116-23-6|5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol|DTXSID4034497|CHEBI:81773|Cyclopentanol, 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)-|Metconazole 10 microg/mL in Cycl

Storage

Room temperature

Shipped In

Normal

Overview

Metconazole is a lipophilic and a highly active compound which is known for its application as a broad-spectrum triazole fungicide.

Metconazole may be used as a reference standard for the identification of metconazole in:

• Food and environmental matrices by high-performance liquid chromatography (HPLC) equipped with multiple wavelength ultraviolet (UV) detector.

• Fruits and vegetables by gas chromatography (GC) equipped with Q Extractive Orbitrap consisting of electron ionization (EI) source and hybrid quadrupole Orbitrap mass spectrometer.

• Chlorophyll-containing matrix by dispersive-solid phase extraction (d-SPE) and GC with tandem mass spectrometry (MS/MS).

• Honeybees[1] as well as bee pollen samples[5] by d-SPE followed by analyses using LC-MS/MS and GC-MS/MS and in earthworms by LC-MS/MS with electrospray ionization (ESI).

Specifications

Synonyms

Metconazole | 125116-23-6 | 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol | DTXSID4034497 | CHEBI:81773 | Cyclopentanol, 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)- | Metconazole 10 microg/mL in Cycl

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504755839
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755839
• 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

Frequently Asked Questions

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 125116-23-6, the molecular formula is C17H22ClN3O, and the molecular weight is 319.83 g/mol. InChIKey XWPZUHJBOLQNMN-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.