3-cyclopropyl-5-(5-ethoxyfuran-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 442413
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1c(c2oc(cc2)OCC)[nH]nc1C1CC1
• Canonical SMILES: CCOc1ccc(o1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H13N3O2/c1-2-15-9-6-5-8(16-9)11-12-10(13-14-11)7-3-4-7/h5-7H,2-4H2,1H3,(H,12,13,14)
• InChIKey: XLDCJNMGJJCMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-(5-ethoxyfuran-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-(5-ethoxyfuran-2-yl)-1H-1,2,4-triazole
• Synonyms: 3-cyclopropyl-5-(5-ethoxy-2-furyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.066436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0992324
• LogD (pH = 7.4): 2.01823
• Log P: 2.1003814
• Molar Refractivity: 68.9007 cm^3
• Polarizability: 22.501266 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -1.94
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 4