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

• ChemBase ID: 115548
• Molecular Formular: C12H14N4O2S
• Molecular Mass: 278.33016
• Monoisotopic Mass: 278.08374671
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)S)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1C)S
• InChI: InChI=1S/C12H14N4O2S/c1-16-10(14-15-12(16)19)7-13-11(17)8-3-5-9(18-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,17)(H,15,19)
• InChIKey: DHRXMJVNYHXBIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04128314
• PubChem SID: 162100885
• PubChem CID: 1092733

CALCULATED PROPERTIES

• Acid pKa: 7.4341164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.60486865
• LogD (pH = 7.4): 0.34022668
• Log P: 0.60974205
• Molar Refractivity: 75.9867 cm^3
• Polarizability: 27.917208 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.9

Product Information

• Purity: 95+%