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

• ChemBase ID: 726452
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: n1(c(=O)[nH]nc1CCN)c1c(OCC)cccc1
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1ccccc1OCC
• InChI: InChI=1S/C12H16N4O2/c1-2-18-10-6-4-3-5-9(10)16-11(7-8-13)14-15-12(16)17/h3-6H,2,7-8,13H2,1H3,(H,15,17)
• InChIKey: ANWPRHAREAZRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5055485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0460844
• LogD (pH = 7.4): -0.6784401
• Log P: 0.41439438
• Molar Refractivity: 67.1108 cm^3
• Polarizability: 25.922522 Å^3
• Polar Surface Area: 79.95 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: 1.04
• LOG S: -1.9
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 5