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

• ChemBase ID: 761749
• Molecular Formular: C12H14N4OS
• Molecular Mass: 262.33076
• Monoisotopic Mass: 262.08883209
• SMILES: n1c(n[nH]c1C)CNC(=O)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C12H14N4OS/c1-8-14-11(16-15-8)7-13-12(17)9-5-3-4-6-10(9)18-2/h3-6H,7H2,1-2H3,(H,13,17)(H,14,15,16)
• InChIKey: IVDCHGSVZYVWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(methylsulfanyl)benzamide
• IUPAC Traditional name: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-(methylsulfanyl)benzamide
• Synonyms: 2-(methylthio)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.04521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7121847
• LogD (pH = 7.4): 1.7031926
• Log P: 1.7126414
• Molar Refractivity: 74.2175 cm^3
• Polarizability: 27.185171 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.99
• LOG S: -1.96
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4