1-(3-bromo-4-methoxyphenyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase ID: 273271
• Molecular Formular: C12H12BrN3O2S
• Molecular Mass: 342.21158
• Monoisotopic Mass: 340.98335964
• SMILES: n1c([nH]nc1C)SCC(=O)c1cc(c(cc1)OC)Br
• Canonical SMILES: COc1ccc(cc1Br)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C12H12BrN3O2S/c1-7-14-12(16-15-7)19-6-10(17)8-3-4-11(18-2)9(13)5-8/h3-5H,6H2,1-2H3,(H,14,15,16)
• InChIKey: ZOVPZPCEFNOHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-methoxyphenyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-(3-bromo-4-methoxyphenyl)-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• Synonyms: 1-(3-bromo-4-methoxyphenyl)-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

Database IDs

• MDL Number: MFCD13226232
• PubChem SID: 164329181
• PubChem CID: 20895446

CALCULATED PROPERTIES

• Acid pKa: 8.3150625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8814235
• LogD (pH = 7.4): 2.833726
• Log P: 2.882082
• Molar Refractivity: 79.9114 cm^3
• Polarizability: 29.83388 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.998

Product Information

• Purity: 95%