4-cyclohexyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230324
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: c1(n(c(nn1)S)C1CCCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C15H19N3OS/c1-19-13-10-6-5-9-12(13)14-16-17-15(20)18(14)11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,20)
• InChIKey: WJILUVXAUVDBOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-5-(2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-cyclohexyl-5-(2-methoxyphenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Cyclohexyl-5-(2-methoxy-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• CAS Number: 23195-34-8
• MDL Number: MFCD02246704
• PubChem SID: 164286234
• PubChem CID: 854780

CALCULATED PROPERTIES

• Acid pKa: 8.032657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.560567
• LogD (pH = 7.4): 3.4746416
• Log P: 3.561827
• Molar Refractivity: 94.1878 cm^3
• Polarizability: 32.361458 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.369

Product Information

• Purity: 95%