4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

• ChemBase ID: 309933
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: n1c([nH]nc1C)C1CCNCC1
• Canonical SMILES: Cc1nc([nH]n1)C1CCNCC1
• InChI: InChI=1S/C8H14N4/c1-6-10-8(12-11-6)7-2-4-9-5-3-7/h7,9H,2-5H2,1H3,(H,10,11,12)
• InChIKey: DVYSYRXOUIBQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine
• IUPAC Traditional name: 4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine

Database IDs

• MDL Number: MFCD17779739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9638028
• LogD (pH = 7.4): -2.1482317
• Log P: -0.005942481
• Molar Refractivity: 48.4162 cm^3
• Polarizability: 17.9452 Å^3
• Polar Surface Area: 53.6 Å^2