(2E)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylprop-2-enamide

• ChemBase ID: 699071
• Molecular Formular: C13H14N4O2
• Molecular Mass: 258.27586
• Monoisotopic Mass: 258.11167571
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)/C=C/c1ccccc1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(=O)[nH]1)C)/C=C/c1ccccc1
• InChI: InChI=1S/C13H14N4O2/c1-9(12-15-13(19)17-16-12)14-11(18)8-7-10-5-3-2-4-6-10/h2-9H,1H3,(H,14,18)(H2,15,16,17,19)/b8-7+
• InChIKey: ONEIEPVSCQBRMF-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-phenylprop-2-enamide
• Synonyms: (2E)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylacrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.38246
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2625281
• LogD (pH = 7.4): 1.2234242
• Log P: 1.2630546
• Molar Refractivity: 70.8792 cm^3
• Polarizability: 26.619774 Å^3
• Polar Surface Area: 82.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.18
• LOG S: -2.55
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4