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

• ChemBase ID: 230706
• Molecular Formular: C16H12F3N3OS
• Molecular Mass: 351.3461896
• Monoisotopic Mass: 351.06531768
• SMILES: n1(c(nnc1S)c1ccc(cc1)OC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)c1nnc(n1c1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C16H12F3N3OS/c1-23-13-7-5-10(6-8-13)14-20-21-15(24)22(14)12-4-2-3-11(9-12)16(17,18)19/h2-9H,1H3,(H,21,24)
• InChIKey: UAJGAJITULZZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115539
• PubChem SID: 164286616
• PubChem CID: 1239676

CALCULATED PROPERTIES

• Acid pKa: 7.3250003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7566922
• LogD (pH = 7.4): 3.4371073
• Log P: 3.763
• Molar Refractivity: 109.2442 cm^3
• Polarizability: 33.36971 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.674

Product Information

• Purity: 95%