4-benzyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione hydrochloride

• ChemBase ID: 799884
• Molecular Formular: C14H19ClN4S
• Molecular Mass: 310.84546
• Monoisotopic Mass: 310.10189531
• SMILES: Cl.[nH]1nc(n(c1=S)Cc1ccccc1)C1CCNCC1
• Canonical SMILES: S=c1[nH]nc(n1Cc1ccccc1)C1CCNCC1.Cl
• InChI: InChI=1S/C14H18N4S.ClH/c19-14-17-16-13(12-6-8-15-9-7-12)18(14)10-11-4-2-1-3-5-11;/h1-5,12,15H,6-10H2,(H,17,19);1H
• InChIKey: PIIUQNIHNBAGKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazole-5-thione hydrochloride
• IUPAC Traditional name: 4-benzyl-5-(piperidin-4-yl)-2H-1,2,4-triazole-3-thione hydrochloride
• Synonyms: 4-benzyl-3-(piperidin-4-yl)-1H-1,2,4-triazole-5(4H)-thione hydrochloride

Database IDs

• CAS Number: 1046080-00-5

CALCULATED PROPERTIES

• Acid pKa: 7.813101
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.68496233
• LogD (pH = 7.4): 0.6123997
• Log P: 1.1395891
• Molar Refractivity: 81.0974 cm^3
• Polarizability: 31.584688 Å^3
• Polar Surface Area: 39.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%