4-(4-chlorophenyl)-5-[1-(piperidin-1-yl)ethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233895
• Molecular Formular: C15H19ClN4S
• Molecular Mass: 322.85616
• Monoisotopic Mass: 322.10189531
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)Cl)C(N1CCCCC1)C
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1C(N1CCCCC1)C
• InChI: InChI=1S/C15H19ClN4S/c1-11(19-9-3-2-4-10-19)14-17-18-15(21)20(14)13-7-5-12(16)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,18,21)
• InChIKey: IROPFSZZIGTKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335079
• PubChem SID: 164289805
• PubChem CID: 3867249

CALCULATED PROPERTIES

• Acid pKa: 7.7341347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4029698
• LogD (pH = 7.4): 2.5527275
• Log P: 2.5087907
• Molar Refractivity: 101.0161 cm^3
• Polarizability: 35.13885 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.682

Product Information

• Purity: 95%