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

• ChemBase ID: 717036
• Molecular Formular: C9H13N5O
• Molecular Mass: 207.23242
• Monoisotopic Mass: 207.11201006
• SMILES: n1c(onc1CCn1cnnc1)C(C)C
• Canonical SMILES: CC(c1onc(n1)CCn1cnnc1)C
• InChI: InChI=1S/C9H13N5O/c1-7(2)9-12-8(13-15-9)3-4-14-5-10-11-6-14/h5-7H,3-4H2,1-2H3
• InChIKey: OYEHLLMZPMNEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: -0.82
• LOG S: -1.33
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 0.5122536
• LogD (pH = 7.4): 0.5125257
• Log P: 0.5125292
• Molar Refractivity: 57.2066 cm^3
• Polarizability: 20.017422 Å^3
• Polar Surface Area: 69.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0