N-(3-chlorophenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxamide , CAS No.338397-12-9

CAS: 338397-12-9 Cat. No.: N994535 Peso molecular: 343.73 PubChem CID: 3818974

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)Cl)NC(=O)C2=CC(=C(C=C2)N3C=NC=N3)[N+](=O)[O-]
• IUPAC Name: N-(3-chlorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
• InChIKey: ANOHOYYOKGZTHB-UHFFFAOYSA-N
• INCHI: 1S/C15H10ClN5O3/c16-11-2-1-3-12(7-11)19-15(22)10-4-5-13(14(6-10)21(23)24)20-9-17-8-18-20/h1-9H,(H,19,22)
• Isómeros SMILES: C1=CC(=CC(=C1)Cl)NC(=O)C2=CC(=C(C=C2)N3C=NC=N3)[N+](=O)[O-]
• PubChem CID: 3818974
• Peso molecular: 343.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenyl-1,2,4-triazoles Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic salts Organic zwitterions Organochlorides Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Phenyltriazole - Phenyl-1,2,4-triazole - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Triazole - 1,2,4-triazole - Secondary carboxylic acid amide - Carboxamide group - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Azacycle - Organic oxoazanium - Organoheterocyclic compound - Organic salt - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 343.720 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 343.047 Da
• Monoisotopic Mass: 343.047 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 475.000
• 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