5-(4-Chlorophenyl)-2,4-dihydro-4-(phenylmethyl)-3H-1,2,4-triazole-3-thione , CAS No.23282-92-0

CAS: 23282-92-0 Cat. No.: C1366737 PubChem CID: 736584

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN2C(=NNC2=S)C3=CC=C(C=C3)Cl
• IUPAC Name: 4-benzyl-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
• InChIKey: ZGCSGEGQJRCSDB-UHFFFAOYSA-N
• INCHI: 1S/C15H12ClN3S/c16-13-8-6-12(7-9-13)14-17-18-15(20)19(14)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,18,20)
• Isomeric SMILES: C1=CC=C(C=C1)CN2C(=NNC2=S)C3=CC=C(C=C3)Cl
• Alternate CAS: 23282-92-0
• PubChem CID: 736584

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: Chlorobenzenes Aryl chlorides Triazolines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Triazoline - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - 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: 301.800 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 301.044 Da
• Monoisotopic Mass: 301.044 Da
• Topological Polar Surface Area: 59.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 385.000
• 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