N-(3-Nitro-phenyl)-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-acetamide , CAS No.576275

CAS: 576275 Cat. No.: N937120 Peso molecular: 356.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=CC(=CC=C3)[N+](=O)[O-]
• IUPAC Name: N-(3-nitrophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
• InChIKey: IPSZZYXHAOQNRB-UHFFFAOYSA-N
• INCHI: 1S/C15H12N6O3S/c22-14(16-11-5-4-8-13(9-11)21(23)24)10-25-15-17-18-19-20(15)12-6-2-1-3-7-12/h1-9H,10H2,(H,16,22)
• Peso molecular: 356.400

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: Anilides Nitrobenzenes N-arylamides Nitroaromatic compounds Alkylarylthioethers Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Sulfenyl compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organic zwitterions Organopnictogen compounds Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Nitrobenzene - Anilide - Aryl thioether - Nitroaromatic compound - N-arylamide - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Thioether - Organic oxoazanium - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Sulfenyl compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - 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: 356.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 356.069 Da
• Monoisotopic Mass: 356.069 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 471.000
• 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