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

• ChemBase ID: 533873
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: n1(c(=O)[nH]nc1CNC)c1cc(ccc1)CC
• Canonical SMILES: CNCc1n[nH]c(=O)n1c1cccc(c1)CC
• InChI: InChI=1S/C12H16N4O/c1-3-9-5-4-6-10(7-9)16-11(8-13-2)14-15-12(16)17/h4-7,13H,3,8H2,1-2H3,(H,15,17)
• InChIKey: MSGKTQCVWXYQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.125818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43437195
• LogD (pH = 7.4): 1.2601354
• Log P: 1.5572323
• Molar Refractivity: 65.6164 cm^3
• Polarizability: 25.151882 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.92
• LOG S: -2.54
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 4