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

• ChemBase ID: 245226
• Molecular Formular: C10H17ClN4
• Molecular Mass: 228.72178
• Monoisotopic Mass: 228.11417424
• SMILES: n1c(n[nH]c1C1CC1)C1CNCCC1.Cl
• Canonical SMILES: C1CCC(CN1)c1n[nH]c(n1)C1CC1.Cl
• InChI: InChI=1S/C10H16N4.ClH/c1-2-8(6-11-5-1)10-12-9(13-14-10)7-3-4-7;/h7-8,11H,1-6H2,(H,12,13,14);1H
• InChIKey: WKQFONRAJLROBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22741314
• PubChem SID: 164301136
• PubChem CID: 71757670

CALCULATED PROPERTIES

• Acid pKa: 11.921833
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0364163
• LogD (pH = 7.4): -0.8136695
• Log P: 1.2349389
• Molar Refractivity: 55.6614 cm^3
• Polarizability: 20.897545 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.553

Product Information

• Purity: 95%