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

• ChemBase ID: 116712
• Molecular Formular: C15H10ClN3O2S
• Molecular Mass: 331.7768
• Monoisotopic Mass: 331.01822526
• SMILES: n1(c(cnc1S)c1cc([N+](=O)[O-])ccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(S)ncc1c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H10ClN3O2S/c16-11-4-2-5-12(8-11)18-14(9-17-15(18)22)10-3-1-6-13(7-10)19(20)21/h1-9H,(H,17,22)
• InChIKey: ICVKXTUHTWEWGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653087
• PubChem SID: 162101851
• PubChem CID: 33678939

CALCULATED PROPERTIES

• Acid pKa: 7.3901424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1139717
• LogD (pH = 7.4): 3.8820274
• Log P: 4.1769
• Molar Refractivity: 98.6327 cm^3
• Polarizability: 35.135727 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 5.063

Product Information

• Purity: 95+%