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

• ChemBase ID: 115561
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: c12n(c(nn1)S)CCN2c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCn2c1nnc2S
• InChI: InChI=1S/C11H12N4OS/c1-16-9-4-2-8(3-5-9)14-6-7-15-10(14)12-13-11(15)17/h2-5H,6-7H2,1H3,(H,13,17)
• InChIKey: BEQIAFAWTYLGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652899
• PubChem SID: 162101339
• PubChem CID: 33677745

CALCULATED PROPERTIES

• Acid pKa: 7.5864253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.910574
• LogD (pH = 7.4): 1.706836
• Log P: 1.914113
• Molar Refractivity: 68.9592 cm^3
• Polarizability: 25.463312 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.509

Product Information

• Purity: 95+%