5-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol

• ChemBase ID: 116710
• Molecular Formular: C17H13F3N2S
• Molecular Mass: 334.3587296
• Monoisotopic Mass: 334.07515409
• SMILES: n1(c(cnc1S)c1ccc(cc1)C)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1ccc(cc1)c1cnc(n1c1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C17H13F3N2S/c1-11-5-7-12(8-6-11)15-10-21-16(23)22(15)14-4-2-3-13(9-14)17(18,19)20/h2-10H,1H3,(H,21,23)
• InChIKey: KEGLINMXILYAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol
• IUPAC Traditional name: 5-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol
• Synonyms: 5-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-1H-imidazole-2-thiol

Database IDs

• MDL Number: MFCD11986824
• PubChem SID: 162101801
• PubChem CID: 33678932

CALCULATED PROPERTIES

• Acid pKa: 7.6576056
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.9848027
• LogD (pH = 7.4): 4.8698196
• Log P: 5.0553
• Molar Refractivity: 97.5181 cm^3
• Polarizability: 34.074944 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 5.73176

Product Information

• Purity: 95+%