4-ethyl-5-(piperidin-4-yl)-4H-1,2,4-triazole-3-thiol hydrochloride

• ChemBase ID: 268586
• Molecular Formular: C9H17ClN4S
• Molecular Mass: 248.77608
• Monoisotopic Mass: 248.08624524
• SMILES: n1(c(nnc1S)C1CCNCC1)CC.Cl
• Canonical SMILES: CCn1c(nnc1S)C1CCNCC1.Cl
• InChI: InChI=1S/C9H16N4S.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: WQMUWYJSCKJWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15200709
• PubChem SID: 164324496
• PubChem CID: 47003361

CALCULATED PROPERTIES

• Acid pKa: 7.914182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2428474
• LogD (pH = 7.4): -0.609985
• Log P: -0.044163637
• Molar Refractivity: 61.2297 cm^3
• Polarizability: 22.862701 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 317 - 319°C
• Hydrophobicity(logP): 0.394

Product Information

• Purity: 95%