N-[3-(1H-tetrazol-1-yl)phenyl]acetamide , CAS No.148866-34-6

CAS: 148866-34-6 Cat. No.: N1023450 PubChem CID: 1231753

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=CC=C1)N2C=NN=N2
• IUPAC Name: N-[3-(tetrazol-1-yl)phenyl]acetamide
• InChIKey: NSSAPUGAHLIVSL-UHFFFAOYSA-N
• INCHI: 1S/C9H9N5O/c1-7(15)11-8-3-2-4-9(5-8)14-6-10-12-13-14/h2-6H,1H3,(H,11,15)
• Isomeric SMILES: CC(=O)NC1=CC(=CC=C1)N2C=NN=N2
• PubChem CID: 1231753

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: Acetanilides N-acetylarylamines Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Acetanilide - N-acetylarylamine - Anilide - N-arylamide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Acetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 203.200 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 203.081 Da
• Monoisotopic Mass: 203.081 Da
• Topological Polar Surface Area: 72.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 235.000
• 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