5-(4-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thiol

• ChemBase ID: 116705
• Molecular Formular: C17H13F3N2OS
• Molecular Mass: 350.3581296
• Monoisotopic Mass: 350.07006871
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1c1ccc(cc1)OC(F)(F)F)S
• InChI: InChI=1S/C17H13F3N2OS/c1-11-2-4-12(5-3-11)15-10-21-16(24)22(15)13-6-8-14(9-7-13)23-17(18,19)20/h2-10H,1H3,(H,21,24)
• InChIKey: QFKULERNDJPFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]imidazole-2-thiol
• Synonyms: 5-(4-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986820
• PubChem SID: 162101863
• PubChem CID: 33678917

CALCULATED PROPERTIES

• Acid pKa: 7.5525894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.7836924
• LogD (pH = 7.4): 5.630894
• Log P: 5.855
• Molar Refractivity: 94.6147 cm^3
• Polarizability: 34.79252 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 6.15876

Product Information

• Purity: 95+%