3-(tetrazol-1-yl)-N-(1,3-thiazol-2-yl)benzamide , CAS No.484039-71-6

CAS: 484039-71-6 Cat. No.: T937991 Peso molecular: 272.290

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)N2C=NN=N2)C(=O)NC3=NC=CS3
• IUPAC Name: 3-(tetrazol-1-yl)-N-(1,3-thiazol-2-yl)benzamide
• InChIKey: LVCXBNCNCURVPY-UHFFFAOYSA-N
• INCHI: 1S/C11H8N6OS/c18-10(14-11-12-4-5-19-11)8-2-1-3-9(6-8)17-7-13-15-16-17/h1-7H,(H,12,14,18)
• Peso molecular: 272.290

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Benzamides Benzoyl derivatives Thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Benzamide - Benzoic acid or derivatives - Benzoyl - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to 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: 272.290 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 272.048 Da
• Monoisotopic Mass: 272.048 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 330.000
• 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