4-ethyl-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 714811
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: n1(c(=O)[nH]nc1CCNc1ccccc1)CC
• Canonical SMILES: CCn1c(CCNc2ccccc2)n[nH]c1=O
• InChI: InChI=1S/C12H16N4O/c1-2-16-11(14-15-12(16)17)8-9-13-10-6-4-3-5-7-10/h3-7,13H,2,8-9H2,1H3,(H,15,17)
• InChIKey: ZPHCZUFQYBEEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-[2-(phenylamino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-[2-(phenylamino)ethyl]-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-anilinoethyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.205316
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3136164
• LogD (pH = 7.4): 1.4030836
• Log P: 1.4049913
• Molar Refractivity: 67.203 cm^3
• Polarizability: 24.865646 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.68
• LOG S: -2.33
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5