2-[5-(4-Amino-phenyl)-tetrazol-2-yl]-1-pyrrolidin-1-yl-ethanone , CAS No.436092-94-3

CAS: 436092-94-3 Cat. No.: A1349018 Molecular Weight: 272.31 PubChem CID: 1132851

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CCN(C1)C(=O)CN2N=C(N=N2)C3=CC=C(C=C3)N
• IUPAC Name: 2-[5-(4-aminophenyl)tetrazol-2-yl]-1-pyrrolidin-1-ylethanone
• InChIKey: YHQGUEYCDLJEPR-UHFFFAOYSA-N
• INCHI: 1S/C13H16N6O/c14-11-5-3-10(4-6-11)13-15-17-19(16-13)9-12(20)18-7-1-2-8-18/h3-6H,1-2,7-9,14H2
• Isomeric SMILES: C1CCN(C1)C(=O)CN2N=C(N=N2)C3=CC=C(C=C3)N
• PubChem CID: 1132851
• Molecular Weight: 272.31

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: N-acylpyrrolidines Aniline and substituted anilines Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - N-acylpyrrolidine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Pyrrolidine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Primary amine - Organic nitrogen compound - 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: 272.310 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 272.139 Da
• Monoisotopic Mass: 272.139 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 338.000
• 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