Prothioconazole - ≥97% , CAS No.178928-70-6

CAS: 178928-70-6 Cat. No.: P331163 Molecular Weight: 344.26 EC Number: 605-841-2 PubChem CID: 6451142

GRADE & PURITY ≥97%

Synonyms

UNII-F6Y2T3YQX2 | 2-(2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl)-1H-1,2,4-triazole-3(2H)-thione | DTXSID4034869 | C14H15Cl2N3OS | Q10816580 | D78065 | Prothioconazole (2-(2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl)-1,2-dihy

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Prothioconazole is a cyclopropane-containing triazole compound with antifungal effects. Prothioconazole is described to be a demethylase inhibitor and was found to be a competitive inhibitor of substrate binding at|M. graminicola|CYP51, separating its action from the noncompetitive inhibition of other azole compounds.

Specifications

Synonyms

UNII-F6Y2T3YQX2 | 2-(2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl)-1H-1, 2, 4-triazole-3(2H)-thione | DTXSID4034869 | C14H15Cl2N3OS | Q10816580 | D78065 | Prothioconazole (2-(2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl)-1, 2-dihy

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504764210
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764210
• Canonical Smiles: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl
• IUPAC Name: 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione
• InChIKey: MNHVNIJQQRJYDH-UHFFFAOYSA-N
• INCHI: 1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
• Isomeric SMILES: C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl
• PubChem CID: 6451142
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 344.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Triazolines Triazoles Tertiary alcohols Heteroaromatic compounds Chlorohydrins Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Azole - Triazoline - Heteroaromatic compound - 1,2,4-triazole - Tertiary alcohol - Chlorohydrin - Halohydrin - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Alcohol - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: 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: 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(non-human)

Oculimacula yallundae (312 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

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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 136-142℃
• Molecular Weight: 344.300 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 343.031 Da
• Monoisotopic Mass: 343.031 Da
• Topological Polar Surface Area: 80.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 458.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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. Xingle Guo, Xiaojiao Zheng, Xu Guo, Junxue Wu, Xu Jing.  (2023)  Determination of chiral prothioconazole and its chiral metabolite in water, juice, tea, and vinegar using emulsive liquid–liquid microextraction combined with ultra-high performance liquid chromatography.  FOOD CHEMISTRY,      [PMID:38160595] [10.1016/j.foodchem.2023.138314]