3-ethyl-1,2,4-oxadiazol-5-ol

• ChemBase ID: 60384
• Molecular Formular: C4H6N2O2
• Molecular Mass: 114.10264
• Monoisotopic Mass: 114.04292744
• SMILES: n1c(onc1CC)O
• Canonical SMILES: CCc1noc(n1)O
• InChI: InChI=1S/C4H6N2O2/c1-2-3-5-4(7)8-6-3/h2H2,1H3,(H,5,6,7)
• InChIKey: XDAARBVMIPYNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1,2,4-oxadiazol-5-ol
• IUPAC Traditional name: 3-ethyl-1,2,4-oxadiazol-5-ol
• Synonyms: 3-Ethyl-1,2,4-oxadiazol-5-ol

Database IDs

• MDL Number: MFCD18917027
• PubChem SID: 162026125
• PubChem CID: 12317338

CALCULATED PROPERTIES

• Acid pKa: 3.244119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5225294
• LogD (pH = 7.4): -0.7556198
• Log P: 1.3629739
• Molar Refractivity: 27.3796 cm^3
• Polarizability: 9.799452 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false