N-[3-(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)phenyl]acetamide

• ChemBase ID: 255089
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: n1(c(nnc1C)S)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)n1c(C)nnc1S
• InChI: InChI=1S/C11H12N4OS/c1-7-13-14-11(17)15(7)10-5-3-4-9(6-10)12-8(2)16/h3-6H,1-2H3,(H,12,16)(H,14,17)
• InChIKey: ATRHYXVKJVZTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)phenyl]acetamide
• IUPAC Traditional name: N-[3-(3-methyl-5-sulfanyl-1,2,4-triazol-4-yl)phenyl]acetamide
• Synonyms: N-[3-(3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)phenyl]acetamide

Database IDs

• MDL Number: MFCD09971418
• PubChem SID: 164310999
• PubChem CID: 25332428

CALCULATED PROPERTIES

• Acid pKa: 7.810718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5431538
• LogD (pH = 7.4): 0.4076928
• Log P: 0.5455
• Molar Refractivity: 81.0094 cm^3
• Polarizability: 26.245186 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.234

Product Information

• Purity: 95%