4-(2-ethylphenyl)-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 864490
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(c(=O)[nH]nc1C)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1c(C)n[nH]c1=O
• InChI: InChI=1S/C11H13N3O/c1-3-9-6-4-5-7-10(9)14-8(2)12-13-11(14)15/h4-7H,3H2,1-2H3,(H,13,15)
• InChIKey: ZYJQBQCRYCSARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2797377
• LogD (pH = 7.4): 2.2775064
• Log P: 2.279766
• Molar Refractivity: 57.4821 cm^3
• Polarizability: 21.785027 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.82
• LOG S: -3.1
• Polar Surface Area: 50.68 Å^2
• Rotatable Bonds: 2