3-(piperidine-1-carbonyl)-1H-1,2,4-triazol-5-amine

• ChemBase ID: 307748
• Molecular Formular: C8H13N5O
• Molecular Mass: 195.22172
• Monoisotopic Mass: 195.11201006
• SMILES: c1(nc([nH]n1)N)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1n[nH]c(n1)N)N1CCCCC1
• InChI: 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)
• InChIKey: GBFIDLMZPKAFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidine-1-carbonyl)-1H-1,2,4-triazol-5-amine
• IUPAC Traditional name: 5-(piperidine-1-carbonyl)-2H-1,2,4-triazol-3-amine
• Synonyms: 3-(1-piperidinylcarbonyl)-1H-1,2,4-triazol-5-amine

Database IDs

• CAS Number: 294853-92-2
• MDL Number: MFCD20502586

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28524333
• LogD (pH = 7.4): 0.15746659
• Log P: 0.28721878
• Molar Refractivity: 53.7679 cm^3
• Polarizability: 18.80097 Å^3
• Polar Surface Area: 87.9 Å^2