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

• ChemBase ID: 230322
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C15H19N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,17,20)
• InChIKey: NSAJUYMRPAVLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01819965
• PubChem SID: 164286232
• PubChem CID: 696380

CALCULATED PROPERTIES

• Acid pKa: 8.002627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5604439
• LogD (pH = 7.4): 3.4690745
• Log P: 3.561827
• Molar Refractivity: 94.1878 cm^3
• Polarizability: 32.354004 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.929

Product Information

• Purity: 95%