2-(2-Chlorophenyl)-1,2-dihydro-5-phenyl-3H-1,2,4-triazol-3-one - ≥95% , CAS No.246848-58-8

CAS: 246848-58-8 Cat. No.: C973076 Peso molecular: 271.700

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=NN(C(=O)N2)C3=CC=CC=C3Cl
• IUPAC Name: 2-(2-chlorophenyl)-5-phenyl-4H-1,2,4-triazol-3-one
• InChIKey: WXAFVRHIIVGONB-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClN3O/c15-11-8-4-5-9-12(11)18-14(19)16-13(17-18)10-6-2-1-3-7-10/h1-9H,(H,16,17,19)
• Peso molecular: 271.700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Triazoles
        • Level5 Triazolones
          • Level6 Aryl 1,2,4-triazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Triazolones
• Direct Parent: Aryl 1,2,4-triazolones
• Alternative Parents: Phenyl-1,2,4-triazoles Chlorobenzenes Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltriazole - Aryl 1,2,4-triazol-3-one - Phenyl-1,2,4-triazole - Chlorobenzene - Halobenzene - Benzenoid - Aryl chloride - Monocyclic benzene moiety - Aryl halide - Heteroaromatic compound - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl 1,2,4-triazolones. These are aromatic heterocyclic compounds containing a 1,2,4-triazolone moiety that is substituted at the 5-position with an aryl 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: 271.700 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 271.051 Da
• Monoisotopic Mass: 271.051 Da
• Topological Polar Surface Area: 44.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 379.000
• 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