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

• ChemBase ID: 255198
• Molecular Formular: C13H14N4OS
• Molecular Mass: 274.34146
• Monoisotopic Mass: 274.08883209
• SMILES: n1(c(nnc1S)C1CC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)n1c(S)nnc1C1CC1
• InChI: InChI=1S/C13H14N4OS/c1-8(18)14-10-3-2-4-11(7-10)17-12(9-5-6-9)15-16-13(17)19/h2-4,7,9H,5-6H2,1H3,(H,14,18)(H,16,19)
• InChIKey: WYGKRXYDIUHQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971477
• PubChem SID: 164311108
• PubChem CID: 25335777

CALCULATED PROPERTIES

• Acid pKa: 7.8222494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2299367
• LogD (pH = 7.4): 1.0973659
• Log P: 1.2321
• Molar Refractivity: 88.4086 cm^3
• Polarizability: 29.198189 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.678

Product Information

• Purity: 95%