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

• ChemBase ID: 116714
• Molecular Formular: C16H10F3N3O2S
• Molecular Mass: 365.3297096
• Monoisotopic Mass: 365.04458224
• SMILES: n1(c(cnc1S)c1cc([N+](=O)[O-])ccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cnc(n1c1cccc(c1)C(F)(F)F)S
• InChI: InChI=1S/C16H10F3N3O2S/c17-16(18,19)11-4-2-5-12(8-11)21-14(9-20-15(21)25)10-3-1-6-13(7-10)22(23)24/h1-9H,(H,20,25)
• InChIKey: ODKLXMOVSHOBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986826
• PubChem SID: 162101646
• PubChem CID: 33678945

CALCULATED PROPERTIES

• Acid pKa: 7.2104025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.475987
• LogD (pH = 7.4): 4.1525717
• Log P: 4.5417
• Molar Refractivity: 99.8016 cm^3
• Polarizability: 34.274246 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.40576

Product Information

• Purity: 95+%