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

• ChemBase ID: 233418
• Molecular Formular: C22H15ClF3N3OS
• Molecular Mass: 461.8872096
• Monoisotopic Mass: 461.05764546
• SMILES: n1(c(nnc1COc1c(c2ccccc2)cccc1)S)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: Sc1nnc(n1c1ccc(c(c1)C(F)(F)F)Cl)COc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H15ClF3N3OS/c23-18-11-10-15(12-17(18)22(24,25)26)29-20(27-28-21(29)31)13-30-19-9-5-4-8-16(19)14-6-2-1-3-7-14/h1-12H,13H2,(H,28,31)
• InChIKey: AVAGXNSPKFDZGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-phenylphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-[4-chloro-3-(trifluoromethyl)phenyl]-5-(2-phenylphenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-[(1,1'-biphenyl-2-yloxy)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03960568
• PubChem SID: 164289328
• PubChem CID: 2374285

CALCULATED PROPERTIES

• Acid pKa: 7.134013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.799101
• LogD (pH = 7.4): 5.376655
• Log P: 5.8088
• Molar Refractivity: 128.0232 cm^3
• Polarizability: 45.46334 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.051

Product Information

• Purity: 95%