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

• ChemBase ID: 268067
• Molecular Formular: C10H17ClN4
• Molecular Mass: 228.72178
• Monoisotopic Mass: 228.11417424
• SMILES: n1c([nH]nc1C1CCNCC1)C1CC1.Cl
• Canonical SMILES: N1CCC(CC1)c1n[nH]c(n1)C1CC1.Cl
• InChI: InChI=1S/C10H16N4.ClH/c1-2-7(1)9-12-10(14-13-9)8-3-5-11-6-4-8;/h7-8,11H,1-6H2,(H,12,13,14);1H
• InChIKey: HYHBYSLPMRQLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547713
• PubChem SID: 164323977
• PubChem CID: 47003210

CALCULATED PROPERTIES

• Acid pKa: 11.98776
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.237907
• LogD (pH = 7.4): -1.3194761
• Log P: 1.0889992
• Molar Refractivity: 55.8154 cm^3
• Polarizability: 20.897684 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%