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

• ChemBase ID: 238715
• Molecular Formular: C9H17ClN4O
• Molecular Mass: 232.71048
• Monoisotopic Mass: 232.10908886
• SMILES: n1(c(n[nH]c1=O)C1CCNCC1)CC.Cl
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCNCC1.Cl
• InChI: InChI=1S/C9H16N4O.ClH/c1-2-13-8(11-12-9(13)14)7-3-5-10-6-4-7;/h7,10H,2-6H2,1H3,(H,12,14);1H
• InChIKey: IUKGAAZJCIHUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378616
• PubChem SID: 164294625
• PubChem CID: 71756222

CALCULATED PROPERTIES

• Acid pKa: 10.777173
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0970511
• LogD (pH = 7.4): -2.429787
• Log P: -0.36994854
• Molar Refractivity: 53.2425 cm^3
• Polarizability: 20.470592 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 329 - 331°C
• Hydrophobicity(logP): 0.282

Product Information

• Purity: 95%