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

• ChemBase ID: 563697
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: n1(c(=O)[nH]nc1CN)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(CN)n[nH]c1=O
• InChI: InChI=1S/C11H14N4O2/c1-2-17-9-6-4-3-5-8(9)15-10(7-12)13-14-11(15)16/h3-6H,2,7,12H2,1H3,(H,14,16)
• InChIKey: TUGPMJWIUKJBTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.120593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3683974
• LogD (pH = 7.4): 0.23537523
• Log P: 0.44659215
• Molar Refractivity: 62.4114 cm^3
• Polarizability: 24.087227 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -1.7
• Polar Surface Area: 85.93 Å^2
• Rotatable Bonds: 4