4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 234348
• Molecular Formular: C14H17ClN4S
• Molecular Mass: 308.82958
• Monoisotopic Mass: 308.08624524
• SMILES: n1(c(nnc1S)CN1CCCCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(nnc1S)CN1CCCCC1
• InChI: InChI=1S/C14H17ClN4S/c15-11-4-6-12(7-5-11)19-13(16-17-14(19)20)10-18-8-2-1-3-9-18/h4-7H,1-3,8-10H2,(H,17,20)
• InChIKey: HXPABTAIMOEMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 65924-81-4
• MDL Number: MFCD06357393
• PubChem SID: 164290258
• PubChem CID: 4994562

CALCULATED PROPERTIES

• Acid pKa: 7.65446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.10112
• LogD (pH = 7.4): 2.047444
• Log P: 2.0600147
• Molar Refractivity: 96.5222 cm^3
• Polarizability: 33.297638 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.373

Product Information

• Purity: 95%