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

• ChemBase ID: 230325
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: n1(c(nnc1S)c1cc(c(cc1)OC)OC)C1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)c1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C16H21N3O2S/c1-20-13-9-8-11(10-14(13)21-2)15-17-18-16(22)19(15)12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3,(H,18,22)
• InChIKey: OIASDNHOAPSECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00848228
• PubChem SID: 164286235
• PubChem CID: 750832

CALCULATED PROPERTIES

• Acid pKa: 7.887319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4023812
• LogD (pH = 7.4): 3.2870107
• Log P: 3.4041557
• Molar Refractivity: 100.651 cm^3
• Polarizability: 34.87287 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 96°C
• Hydrophobicity(logP): 3.653

Product Information

• Purity: 95%