7-(4-methylphenyl)-5H,6H,7H-imidazo[2,1-c][1,2,4]triazole-3-thiol

• ChemBase ID: 115563
• Molecular Formular: C11H12N4S
• Molecular Mass: 232.30478
• Monoisotopic Mass: 232.0782674
• SMILES: c12n(c(nn1)S)CCN2c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCn2c1nnc2S
• InChI: InChI=1S/C11H12N4S/c1-8-2-4-9(5-3-8)14-6-7-15-10(14)12-13-11(15)16/h2-5H,6-7H2,1H3,(H,13,16)
• InChIKey: PAKVPMNPRDMXSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-methylphenyl)-5H,6H,7H-imidazo[2,1-c][1,2,4]triazole-3-thiol
• IUPAC Traditional name: 7-(4-methylphenyl)-5H,6H-imidazo[2,1-c][1,2,4]triazole-3-thiol
• Synonyms: 7-(4-methylphenyl)-6,7-dihydro-5H-imidazo[2,1-c][1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD11986646
• PubChem SID: 162100342
• PubChem CID: 33677753

CALCULATED PROPERTIES

• Acid pKa: 7.9593415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5836284
• LogD (pH = 7.4): 2.4838746
• Log P: 2.5852058
• Molar Refractivity: 67.5372 cm^3
• Polarizability: 24.694452 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.851

Product Information

• Purity: 95+%