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

• ChemBase ID: 55398
• Molecular Formular: C13H17ClN4
• Molecular Mass: 264.75388
• Monoisotopic Mass: 264.11417424
• SMILES: C1CNCC(C1)c1nc(n[nH]1)c1ccccc1.Cl
• Canonical SMILES: C1CCC(CN1)c1[nH]nc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C13H16N4.ClH/c1-2-5-10(6-3-1)12-15-13(17-16-12)11-7-4-8-14-9-11;/h1-3,5-6,11,14H,4,7-9H2,(H,15,16,17);1H
• InChIKey: CUZOHNYLBMCODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15146520
• PubChem SID: 162060161
• PubChem CID: 50998494

CALCULATED PROPERTIES

• Acid pKa: 11.8492565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9336751
• LogD (pH = 7.4): 0.1791199
• Log P: 2.3630812
• Molar Refractivity: 79.0489 cm^3
• Polarizability: 26.46529 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false