4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol

• ChemBase ID: 230142
• Molecular Formular: C16H10ClF3N2S
• Molecular Mass: 354.7772096
• Monoisotopic Mass: 354.02053167
• SMILES: n1(c(nc(c1)c1ccc(cc1)Cl)S)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1ccc(cc1)c1nc(n(c1)c1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C16H10ClF3N2S/c17-12-6-4-10(5-7-12)14-9-22(15(23)21-14)13-3-1-2-11(8-13)16(18,19)20/h1-9H,(H,21,23)
• InChIKey: ANZZRCBEVCISOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazole-2-thiol
• Synonyms: 4-(4-Chloro-phenyl)-1-(3-trifluoromethyl-phenyl)-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD07700567
• PubChem SID: 164286052
• PubChem CID: 4868337

CALCULATED PROPERTIES

• Acid pKa: 7.3149447
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.7193303
• LogD (pH = 7.4): 5.409626
• Log P: 5.741
• Molar Refractivity: 97.0322 cm^3
• Polarizability: 34.23156 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%