4-(4-ethoxyphenyl)-3-(4-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 557241
• Molecular Formular: C14H15N5O2
• Molecular Mass: 285.3012
• Monoisotopic Mass: 285.12257475
• SMILES: c1(n(c(=O)[nH]n1)c1ccc(cc1)OCC)c1c(nc[nH]1)C
• Canonical SMILES: CCOc1ccc(cc1)n1c(=O)[nH]nc1c1[nH]cnc1C
• InChI: InChI=1S/C14H15N5O2/c1-3-21-11-6-4-10(5-7-11)19-13(17-18-14(19)20)12-9(2)15-8-16-12/h4-8H,3H2,1-2H3,(H,15,16)(H,18,20)
• InChIKey: YIFBQUWHRYFTSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxyphenyl)-3-(4-methyl-1H-imidazol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-(4-ethoxyphenyl)-5-(5-methyl-3H-imidazol-4-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 4-(4-ethoxyphenyl)-5-(4-methyl-1H-imidazol-5-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.192079
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3048525
• LogD (pH = 7.4): 1.3015268
• Log P: 1.3079885
• Molar Refractivity: 77.146 cm^3
• Polarizability: 28.892609 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.08
• LOG S: -3.06
• Polar Surface Area: 88.59 Å^2
• Rotatable Bonds: 4