(5-Amino-1H-1,2,4-triazol-3-yl)(piperidin-1-yl)methanone , CAS No.294853-92-2

CAS: 294853-92-2 Cat. No.: A1317894 Molecular Weight: 195.22

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)C(=O)C2=NC(=NN2)N
• IUPAC Name: (3-amino-1H-1,2,4-triazol-5-yl)-piperidin-1-ylmethanone
• InChIKey: GBFIDLMZPKAFSI-UHFFFAOYSA-N
• INCHI: 1S/C8H13N5O/c9-8-10-6(11-12-8)7(14)13-4-2-1-3-5-13/h1-5H2,(H3,9,10,11,12)
• Molecular Weight: 195.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-acylpiperidines
• Alternative Parents: 2-heteroaryl carboxamides Triazoles Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acyl-piperidine - 2-heteroaryl carboxamide - Azole - Tertiary carboxylic acid amide - Heteroaromatic compound - 1,2,4-triazole - Amino acid or derivatives - Carboxamide group - Carboxylic acid derivative - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organic oxide - Amine - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-acylpiperidines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of a piperidine.
• 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: 195.220 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 195.112 Da
• Monoisotopic Mass: 195.112 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 216.000
• 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