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

• ChemBase ID: 332976
• Molecular Formular: C12H16N4O3
• Molecular Mass: 264.28044
• Monoisotopic Mass: 264.12224039
• SMILES: n1(c(=O)[nH]nc1CCN)c1cc(c(cc1)OC)OC
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H16N4O3/c1-18-9-4-3-8(7-10(9)19-2)16-11(5-6-13)14-15-12(16)17/h3-4,7H,5-6,13H2,1-2H3,(H,15,17)
• InChIKey: VIYALWSTVVHBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5100355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5606513
• LogD (pH = 7.4): -1.1931111
• Log P: -0.098205626
• Molar Refractivity: 68.8254 cm^3
• Polarizability: 26.628529 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -2.65
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 5