N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase ID: 845132
• Molecular Formular: C10H8N6O3
• Molecular Mass: 260.20892
• Monoisotopic Mass: 260.06578815
• SMILES: n1c(onc1CNC(=O)c1[nH]nnc1)c1occc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C10H8N6O3/c17-9(6-4-12-16-14-6)11-5-8-13-10(19-15-8)7-2-1-3-18-7/h1-4H,5H2,(H,11,17)(H,12,14,16)
• InChIKey: RMDOCEHHFQMIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-3H-1,2,3-triazole-4-carboxamide
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.1542106
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29480335
• LogD (pH = 7.4): -1.3056109
• Log P: -0.21053311
• Molar Refractivity: 74.1869 cm^3
• Polarizability: 23.021912 Å^3
• Polar Surface Area: 122.73 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 2
• Log P: -0.45
• LOG S: -2.02
• Polar Surface Area: 122.73 Å^2