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

• ChemBase ID: 854707
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(c(n[nH]c1=O)C1CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]nc1C1CC1
• InChI: InChI=1S/C13H15N3O2/c1-2-18-11-6-4-3-5-10(11)16-12(9-7-8-9)14-15-13(16)17/h3-6,9H,2,7-8H2,1H3,(H,15,17)
• InChIKey: FTMOEOVRTREWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.625456
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.300679
• LogD (pH = 7.4): 2.2983267
• Log P: 2.300709
• Molar Refractivity: 66.4509 cm^3
• Polarizability: 25.508736 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.29
• Polar Surface Area: 59.91 Å^2
• Rotatable Bonds: 4