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

• ChemBase ID: 271123
• Molecular Formular: C9H17ClN4S
• Molecular Mass: 248.77608
• Monoisotopic Mass: 248.08624524
• SMILES: n1(c(nnc1S)C1CNCCC1)CC.Cl
• Canonical SMILES: CCn1c(S)nnc1C1CCCNC1.Cl
• InChI: InChI=1S/C9H16N4S.ClH/c1-2-13-8(11-12-9(13)14)7-4-3-5-10-6-7;/h7,10H,2-6H2,1H3,(H,12,14);1H
• InChIKey: JEKCXBOMKIUXRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977079
• PubChem SID: 164327033
• PubChem CID: 50988228

CALCULATED PROPERTIES

• Acid pKa: 7.8837924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0593157
• LogD (pH = 7.4): -0.4227266
• Log P: 0.09039827
• Molar Refractivity: 61.0757 cm^3
• Polarizability: 22.86251 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 349 - 351°C
• Hydrophobicity(logP): 0.544

Product Information

• Purity: 95%