4-(3,4-dimethylphenyl)-3-{[ethyl(methyl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 564600
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: n1(c(n[nH]c1=O)CN(CC)C)c1cc(c(cc1)C)C
• Canonical SMILES: CCN(Cc1n[nH]c(=O)n1c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C14H20N4O/c1-5-17(4)9-13-15-16-14(19)18(13)12-7-6-10(2)11(3)8-12/h6-8H,5,9H2,1-4H3,(H,16,19)
• InChIKey: STZGXEJQTPGOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylphenyl)-3-{[ethyl(methyl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(3,4-dimethylphenyl)-5-{[ethyl(methyl)amino]methyl}-2H-1,2,4-triazol-3-one
• Synonyms: 4-(3,4-dimethylphenyl)-5-{[ethyl(methyl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.091172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2111279
• LogD (pH = 7.4): 2.4759712
• Log P: 2.5969253
• Molar Refractivity: 76.0999 cm^3
• Polarizability: 28.756403 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -3.52
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4