4-(4-Chlorophenyl)-5-(4-(trifluoromethoxy)phenyl)-4H-1,2,4-triazole-3-thiol , CAS No.263707-20-6

CAS: 263707-20-6 Cat. No.: C960835 Molecular Weight: 371.76 PubChem CID: 2744925

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=NNC(=S)N2C3=CC=C(C=C3)Cl)OC(F)(F)F
• IUPAC Name: 4-(4-chlorophenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
• InChIKey: TZPBZNGSJVMQCO-UHFFFAOYSA-N
• INCHI: 1S/C15H9ClF3N3OS/c16-10-3-5-11(6-4-10)22-13(20-21-14(22)24)9-1-7-12(8-2-9)23-15(17,18)19/h1-8H,(H,21,24)
• Isomeric SMILES: C1=CC(=CC=C1C2=NNC(=S)N2C3=CC=C(C=C3)Cl)OC(F)(F)F
• PubChem CID: 2744925
• Molecular Weight: 371.76

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 Chlorobenzenes Aryl chlorides Triazolines Heteroaromatic compounds Trihalomethanes Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl fluorides Organopnictogen compounds Organosulfur compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Phenoxy compound - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Triazoline - Heteroaromatic compound - Trihalomethane - Azacycle - Alkyl fluoride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Halomethane - Organopnictogen compound - Organic oxygen 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: 371.800 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 371.011 Da
• Monoisotopic Mass: 371.011 Da
• Topological Polar Surface Area: 69.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 501.000
• 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