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

• ChemBase ID: 691016
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: n1(c(=O)[nH]nc1CCN)Cc1cc(ccc1)C
• Canonical SMILES: NCCc1n[nH]c(=O)n1Cc1cccc(c1)C
• InChI: InChI=1S/C12H16N4O/c1-9-3-2-4-10(7-9)8-16-11(5-6-13)14-15-12(16)17/h2-4,7H,5-6,8,13H2,1H3,(H,15,17)
• InChIKey: CIWDUTGHYJOSJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.233511
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6701182
• LogD (pH = 7.4): -0.30853322
• Log P: 0.9817827
• Molar Refractivity: 65.7752 cm^3
• Polarizability: 25.167006 Å^3
• Polar Surface Area: 70.72 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: 1.11
• LOG S: -1.84
• Polar Surface Area: 76.7 Å^2
• Rotatable Bonds: 4