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

• ChemBase ID: 116720
• Molecular Formular: C15H11N3O2S
• Molecular Mass: 297.33174
• Monoisotopic Mass: 297.05719761
• SMILES: n1(c(cnc1S)c1cc([N+](=O)[O-])ccc1)c1ccccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1cnc(n1c1ccccc1)S
• InChI: InChI=1S/C15H11N3O2S/c19-18(20)13-8-4-5-11(9-13)14-10-16-15(21)17(14)12-6-2-1-3-7-12/h1-10H,(H,16,21)
• InChIKey: KSKLQAFDGLPGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986831
• PubChem SID: 162102195
• PubChem CID: 33678965

CALCULATED PROPERTIES

• Acid pKa: 7.728215
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5988493
• LogD (pH = 7.4): 3.4964728
• Log P: 3.6589
• Molar Refractivity: 93.8279 cm^3
• Polarizability: 33.28826 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.434

Product Information

• Purity: 95+%