N-(4-fluoro-3-nitrophenyl)-2-[(1-methyl-1H-1,2,3,4-tetraazol-5-yl)sulfanyl]acetamide , CAS No.332130-04-8

CAS: 332130-04-8 Cat. No.: N975650 Peso molecular: 312.280

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CN1C(=NN=N1)SCC(=O)NC2=CC(=C(C=C2)F)[N+](=O)[O-]
• IUPAC Name: N-(4-fluoro-3-nitrophenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
• InChIKey: TUFWQXGWBPPGFR-UHFFFAOYSA-N
• INCHI: 1S/C10H9FN6O3S/c1-16-10(13-14-15-16)21-5-9(18)12-6-2-3-7(11)8(4-6)17(19)20/h2-4H,5H2,1H3,(H,12,18)
• Peso molecular: 312.280

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Anilides Nitroaromatic compounds N-arylamides Alkylarylthioethers Fluorobenzenes Aryl fluorides Tetrazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Anilide - Aryl thioether - Nitroaromatic compound - N-arylamide - Alkylarylthioether - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Azole - Tetrazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Thioether - Sulfenyl compound - Carbonyl group - Organohalogen compound - Organic oxide - Organic salt - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 312.280 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 312.044 Da
• Monoisotopic Mass: 312.044 Da
• Topological Polar Surface Area: 144.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 397.000
• 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