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

• ChemBase ID: 55397
• Molecular Formular: C13H17ClN4
• Molecular Mass: 264.75388
• Monoisotopic Mass: 264.11417424
• SMILES: C1NCCC(C1)c1nc(n[nH]1)c1ccccc1.Cl
• Canonical SMILES: N1CCC(CC1)c1[nH]nc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C13H16N4.ClH/c1-2-4-10(5-3-1)12-15-13(17-16-12)11-6-8-14-9-7-11;/h1-5,11,14H,6-9H2,(H,15,16,17);1H
• InChIKey: XEWVGXTWOSQZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16039356
• PubChem SID: 162060160
• PubChem CID: 47002693

CALCULATED PROPERTIES

• Acid pKa: 11.918701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1197916
• LogD (pH = 7.4): -0.30062747
• Log P: 2.1289067
• Molar Refractivity: 79.2029 cm^3
• Polarizability: 26.465412 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.788

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%