4-(4-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 100332
• Molecular Formular: C16H12F3N3O2S
• Molecular Mass: 367.3455896
• Monoisotopic Mass: 367.0602323
• SMILES: n1c(c2ccc(cc2)OC(F)(F)F)n(c2ccc(cc2)OC)c(n1)S
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H12F3N3O2S/c1-23-12-8-4-11(5-9-12)22-14(20-21-15(22)25)10-2-6-13(7-3-10)24-16(17,18)19/h2-9H,1H3,(H,21,25)
• InChIKey: GVQIHKFFXLIWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-Methoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole-3-thiol 97%

Database IDs

• MDL Number: MFCD00098372
• PubChem SID: 162086380
• PubChem CID: 2744926

CALCULATED PROPERTIES

• Acid pKa: 7.236613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5549927
• LogD (pH = 7.4): 4.1897454
• Log P: 4.5627
• Molar Refractivity: 106.3408 cm^3
• Polarizability: 34.1127 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-180°C

Safety Information

• Storage Warning: Irritant