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

• ChemBase ID: 230400
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)C1CCCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(n1C1CCCCC1)S
• InChI: InChI=1S/C17H23N3O3S/c1-21-13-9-11(10-14(22-2)15(13)23-3)16-18-19-17(24)20(16)12-7-5-4-6-8-12/h9-10,12H,4-8H2,1-3H3,(H,19,24)
• InChIKey: RVGXNGRYLSLIIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 26028-97-7
• MDL Number: MFCD01465899
• PubChem SID: 164286310
• PubChem CID: 700503

CALCULATED PROPERTIES

• Acid pKa: 7.7961283
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2443175
• LogD (pH = 7.4): 3.1063263
• Log P: 3.2464843
• Molar Refractivity: 107.1142 cm^3
• Polarizability: 37.40045 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.365

Product Information

• Purity: 95%