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

• ChemBase ID: 230404
• Molecular Formular: C17H16FN3O3S
• Molecular Mass: 361.3906432
• Monoisotopic Mass: 361.08964061
• SMILES: n1(c(nnc1S)c1cc(c(c(c1)OC)OC)OC)c1c(F)cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(n1c1ccccc1F)S
• InChI: InChI=1S/C17H16FN3O3S/c1-22-13-8-10(9-14(23-2)15(13)24-3)16-19-20-17(25)21(16)12-7-5-4-6-11(12)18/h4-9H,1-3H3,(H,20,25)
• InChIKey: DBLOMRUANVQLJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655051
• PubChem SID: 164286314
• PubChem CID: 1256677

CALCULATED PROPERTIES

• Acid pKa: 7.472112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5097914
• LogD (pH = 7.4): 2.258037
• Log P: 2.5143
• Molar Refractivity: 116.4133 cm^3
• Polarizability: 37.101234 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.365

Product Information

• Purity: 95%