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

• ChemBase ID: 115623
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: n1(c(nnc1CNC(=O)c1cc(cc(c1)OC)OC)S)C
• Canonical SMILES: COc1cc(cc(c1)OC)C(=O)NCc1nnc(n1C)S
• InChI: InChI=1S/C13H16N4O3S/c1-17-11(15-16-13(17)21)7-14-12(18)8-4-9(19-2)6-10(5-8)20-3/h4-6H,7H2,1-3H3,(H,14,18)(H,16,21)
• InChIKey: YLPPMWOGOHKJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-[(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
• IUPAC Traditional name: 3,5-dimethoxy-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]-3,5-dimethoxybenzamide

Database IDs

• MDL Number: MFCD11986709
• PubChem SID: 162100113
• PubChem CID: 33678047

CALCULATED PROPERTIES

• Acid pKa: 7.1638937
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44307062
• LogD (pH = 7.4): 0.04430075
• Log P: 0.45207077
• Molar Refractivity: 82.4499 cm^3
• Polarizability: 30.463207 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.967

Product Information

• Purity: 95+%