5-[4-(difluoromethoxy)phenyl]-4-methyl-4H-1,2,4-triazole-3-thiol , CAS No.870540-34-4

CAS: 870540-34-4 Cat. No.: D1301018 PubChem CID: 25219041

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1C(=NNC1=S)C2=CC=C(C=C2)OC(F)F
• IUPAC Name: 3-[4-(difluoromethoxy)phenyl]-4-methyl-1H-1,2,4-triazole-5-thione
• InChIKey: JNIJEYMLXXKMFA-UHFFFAOYSA-N
• INCHI: 1S/C10H9F2N3OS/c1-15-8(13-14-10(15)17)6-2-4-7(5-3-6)16-9(11)12/h2-5,9H,1H3,(H,14,17)
• Isomeric SMILES: CN1C(=NNC1=S)C2=CC=C(C=C2)OC(F)F
• PubChem CID: 25219041

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Phenoxy compounds Phenol ethers Triazolines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organooxygen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Benzenoid - Triazoline - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Alkyl fluoride - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Molecular Weight: 257.260 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 257.043 Da
• Monoisotopic Mass: 257.043 Da
• Topological Polar Surface Area: 69.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 330.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1