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

• ChemBase ID: 247315
• Molecular Formular: C9H17ClN4
• Molecular Mass: 216.71108
• Monoisotopic Mass: 216.11417424
• SMILES: n1c(n[nH]c1CC)C1CCNCC1.Cl
• Canonical SMILES: CCc1[nH]nc(n1)C1CCNCC1.Cl
• InChI: InChI=1S/C9H16N4.ClH/c1-2-8-11-9(13-12-8)7-3-5-10-6-4-7;/h7,10H,2-6H2,1H3,(H,11,12,13);1H
• InChIKey: GZFAYYGIKACKKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164303225
• PubChem CID: 71758195

CALCULATED PROPERTIES

• Acid pKa: 12.119105
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3043845
• LogD (pH = 7.4): -1.3867543
• Log P: 1.022772
• Molar Refractivity: 53.0431 cm^3
• Polarizability: 19.78358 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.488

Product Information

• Purity: 95%