3-(4-benzyl-4H-1,2,4-triazol-3-yl)piperidine dihydrochloride

• ChemBase ID: 55844
• Molecular Formular: C14H20Cl2N4
• Molecular Mass: 315.2414
• Monoisotopic Mass: 314.10650202
• SMILES: C1CNCC(C1)c1n(cnn1)Cc1ccccc1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)c1nncn1Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C14H18N4.2ClH/c1-2-5-12(6-3-1)10-18-11-16-17-14(18)13-7-4-8-15-9-13;;/h1-3,5-6,11,13,15H,4,7-10H2;2*1H
• InChIKey: YXSQHNQASRYTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzyl-4H-1,2,4-triazol-3-yl)piperidine dihydrochloride
• IUPAC Traditional name: 3-(4-benzyl-1,2,4-triazol-3-yl)piperidine dihydrochloride
• Synonyms: 3-(4-Benzyl-4H-1,2,4-triazol-3-yl)piperidine dihydrochloride

Database IDs

• MDL Number: MFCD19103478
• PubChem SID: 162060607
• PubChem CID: 56773805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9594558
• LogD (pH = 7.4): -0.92875296
• Log P: 1.2250234
• Molar Refractivity: 73.4566 cm^3
• Polarizability: 27.547035 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false