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

• ChemBase ID: 242617
• Molecular Formular: C8H14N4
• Molecular Mass: 166.22356
• Monoisotopic Mass: 166.12184647
• SMILES: n1c(n[nH]c1C)C1NCCCC1
• Canonical SMILES: Cc1[nH]nc(n1)C1CCCCN1
• InChI: InChI=1S/C8H14N4/c1-6-10-8(12-11-6)7-4-2-3-5-9-7/h7,9H,2-5H2,1H3,(H,10,11,12)
• InChIKey: UBKCTLGZRHZIND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14610814
• PubChem SID: 164298527
• PubChem CID: 61276907

CALCULATED PROPERTIES

• Acid pKa: 9.03649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0174007
• LogD (pH = 7.4): 0.5313924
• Log P: 0.68760866
• Molar Refractivity: 48.0062 cm^3
• Polarizability: 18.021832 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.339

Product Information

• Purity: 95%