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

• ChemBase ID: 231117
• Molecular Formular: C22H16F3N3OS
• Molecular Mass: 427.4421496
• Monoisotopic Mass: 427.09661781
• SMILES: n1(c2c(C(F)(F)F)cccc2)c(nnc1COc1c(c2ccccc2)cccc1)S
• Canonical SMILES: Sc1nnc(n1c1ccccc1C(F)(F)F)COc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H16F3N3OS/c23-22(24,25)17-11-5-6-12-18(17)28-20(26-27-21(28)30)14-29-19-13-7-4-10-16(19)15-8-2-1-3-9-15/h1-13H,14H2,(H,27,30)
• InChIKey: WIJYBOFHXLZRDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03956507
• PubChem SID: 164287027
• PubChem CID: 2389210

CALCULATED PROPERTIES

• Acid pKa: 7.381841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.285286
• LogD (pH = 7.4): 4.993126
• Log P: 5.2908
• Molar Refractivity: 123.2184 cm^3
• Polarizability: 43.5615 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.537

Product Information

• Purity: 95%