5-(3-nitrophenyl)-1-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thiol

• ChemBase ID: 116715
• Molecular Formular: C16H10F3N3O3S
• Molecular Mass: 381.3291096
• Monoisotopic Mass: 381.03949686
• SMILES: n1(c(cnc1S)c1cc([N+](=O)[O-])ccc1)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cnc(n1c1ccc(cc1)OC(F)(F)F)S
• InChI: InChI=1S/C16H10F3N3O3S/c17-16(18,19)25-13-6-4-11(5-7-13)21-14(9-20-15(21)26)10-2-1-3-12(8-10)22(23)24/h1-9H,(H,20,26)
• InChIKey: YQAYNQXTLJUBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986827
• PubChem SID: 162102329
• PubChem CID: 33678948

CALCULATED PROPERTIES

• Acid pKa: 7.1400437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.274253
• LogD (pH = 7.4): 4.9111853
• Log P: 5.3414
• Molar Refractivity: 96.8982 cm^3
• Polarizability: 35.019264 Å^3
• Polar Surface Area: 72.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 5.83276

Product Information

• Purity: 95+%