5-benzyl-4-cyclohexyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 240063
• Molecular Formular: C15H19N3S
• Molecular Mass: 273.39646
• Monoisotopic Mass: 273.12996862
• SMILES: n1(c(nnc1S)Cc1ccccc1)C1CCCCC1
• Canonical SMILES: Sc1nnc(n1C1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C15H19N3S/c19-15-17-16-14(11-12-7-3-1-4-8-12)18(15)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,17,19)
• InChIKey: RLEQSONBQYPRBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-4-cyclohexyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-benzyl-4-cyclohexyl-1,2,4-triazole-3-thiol
• Synonyms: 5-benzyl-4-cyclohexyl-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01408818
• PubChem SID: 164295973
• PubChem CID: 764361

CALCULATED PROPERTIES

• Acid pKa: 8.077363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6508126
• LogD (pH = 7.4): 3.5726802
• Log P: 3.6521325
• Molar Refractivity: 81.7856 cm^3
• Polarizability: 30.928072 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.762

Product Information

• Purity: 95%