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

• ChemBase ID: 731097
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)O)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1n1c(n[nH]c1=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H17N3O2/c1-2-13-5-3-4-6-15(13)20-16(18-19-17(20)22)11-12-7-9-14(21)10-8-12/h3-10,21H,2,11H2,1H3,(H,19,22)
• InChIKey: WOJLAFZNTJWBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.258046
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8104675
• LogD (pH = 7.4): 3.8047526
• Log P: 3.8105407
• Molar Refractivity: 84.1849 cm^3
• Polarizability: 31.979517 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.73
• LOG S: -3.96
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4