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 Peso molecular: 371.76 PubChem CID: 2744925

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: 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)
• Isómeros SMILES: C1=CC(=CC=C1C2=NNC(=S)N2C3=CC=C(C=C3)Cl)OC(F)(F)F
• PubChem CID: 2744925
• Peso molecular: 371.76

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 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