4-benzyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride

• ChemBase ID: 799883
• Molecular Formular: C14H19ClN4O
• Molecular Mass: 294.77986
• Monoisotopic Mass: 294.12473893
• SMILES: Cl.[nH]1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccccc1)C1CCNCC1.Cl
• InChI: InChI=1S/C14H18N4O.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: ZEACZDWUZUSUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1046079-96-2

CALCULATED PROPERTIES

• Acid pKa: 10.771528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7293642
• LogD (pH = 7.4): -1.0617636
• Log P: 0.99469787
• Molar Refractivity: 73.1065 cm^3
• Polarizability: 28.197954 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%