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

• ChemBase ID: 859741
• Molecular Formular: C13H17FN4O
• Molecular Mass: 264.2986832
• Monoisotopic Mass: 264.1386394
• SMILES: n1(c(n[nH]c1=O)CN(CC)C)c1cc(ccc1C)F
• Canonical SMILES: CCN(Cc1n[nH]c(=O)n1c1cc(F)ccc1C)C
• InChI: InChI=1S/C13H17FN4O/c1-4-17(3)8-12-15-16-13(19)18(12)11-7-10(14)6-5-9(11)2/h5-7H,4,8H2,1-3H3,(H,16,19)
• InChIKey: ZVZFVVVGMDVJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.29
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.53

JChem

• Molar Refractivity: 71.2751 cm^3
• Polarizability: 26.687508 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.089658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88297606
• LogD (pH = 7.4): 2.1150763
• Log P: 2.2262058