5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 642980
• Molecular Formular: C11H15N5O2
• Molecular Mass: 249.2691
• Monoisotopic Mass: 249.12257475
• SMILES: n1c(noc1CCc1n(cnn1)C)C1COCC1
• Canonical SMILES: Cn1cnnc1CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C11H15N5O2/c1-16-7-12-14-9(16)2-3-10-13-11(15-18-10)8-4-5-17-6-8/h7-8H,2-6H2,1H3
• InChIKey: ROVMXRGEFSVQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.32586634
• LogD (pH = 7.4): -0.32501793
• Log P: -0.3250071
• Molar Refractivity: 66.5509 cm^3
• Polarizability: 23.630684 Å^3
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.98
• LOG S: -1.49
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 4