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

• ChemBase ID: 255086
• Molecular Formular: C10H10N4OS
• Molecular Mass: 234.2776
• Monoisotopic Mass: 234.05753196
• SMILES: n1(c(nnc1)S)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)n1cnnc1S
• InChI: InChI=1S/C10H10N4OS/c1-7(15)12-8-3-2-4-9(5-8)14-6-11-13-10(14)16/h2-6H,1H3,(H,12,15)(H,13,16)
• InChIKey: AZIJEGBNIFORAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971416
• PubChem SID: 164310996
• PubChem CID: 20596876

CALCULATED PROPERTIES

• Acid pKa: 7.675775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2598165
• LogD (pH = 7.4): 0.084440686
• Log P: 0.2627
• Molar Refractivity: 76.5687 cm^3
• Polarizability: 24.484457 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.965

Product Information

• Purity: 95%