2-[3-(furan-2-yl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase ID: 696658
• Molecular Formular: C12H12N6O3
• Molecular Mass: 288.26208
• Monoisotopic Mass: 288.09708827
• SMILES: c1(nc(nn1CC(=O)O)c1occc1)C(n1ncnc1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1C(n1cncn1)C)c1ccco1
• InChI: InChI=1S/C12H12N6O3/c1-8(18-7-13-6-14-18)12-15-11(9-3-2-4-21-9)16-17(12)5-10(19)20/h2-4,6-8H,5H2,1H3,(H,19,20)
• InChIKey: DWZOOTWVKLNHFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(furan-2-yl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(furan-2-yl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazol-1-yl]acetic acid
• Synonyms: {3-(2-furyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8175204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0904969
• LogD (pH = 7.4): -2.680925
• Log P: 0.48476312
• Molar Refractivity: 104.5331 cm^3
• Polarizability: 26.870474 Å^3
• Polar Surface Area: 111.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.16
• LOG S: -2.08
• Polar Surface Area: 111.86 Å^2
• Rotatable Bonds: 5