4-(3-acetylphenyl)-3-(2-aminoethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 319284
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1(c(=O)[nH]nc1CCN)c1cc(C(=O)C)ccc1
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1cccc(c1)C(=O)C
• InChI: InChI=1S/C12H14N4O2/c1-8(17)9-3-2-4-10(7-9)16-11(5-6-13)14-15-12(16)18/h2-4,7H,5-6,13H2,1H3,(H,15,18)
• InChIKey: JDTSPUFGERBBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.451699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6208744
• LogD (pH = 7.4): -1.1389128
• Log P: -0.1472886
• Molar Refractivity: 66.3018 cm^3
• Polarizability: 25.302134 Å^3
• Polar Surface Area: 87.79 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: 0.03
• LOG S: -2.33
• Polar Surface Area: 93.77 Å^2
• Rotatable Bonds: 4