3-(azidomethyl)-1,2,4-oxadiazole

• ChemBase ID: 242114
• Molecular Formular: C3H3N5O
• Molecular Mass: 125.08882
• Monoisotopic Mass: 125.03375974
• SMILES: [N+](=[N-])=NCc1ncon1
• Canonical SMILES: [N-]=[N+]=NCc1nocn1
• InChI: InChI=1S/C3H3N5O/c4-8-6-1-3-5-2-9-7-3/h2H,1H2
• InChIKey: KQZJXTXGPOOPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azidomethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(azidomethyl)-1,2,4-oxadiazole
• Synonyms: 3-(azidomethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD14652302
• PubChem SID: 164298024
• PubChem CID: 61375719

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16663176
• LogD (pH = 7.4): 0.16663176
• Log P: 0.25593293
• Molar Refractivity: 29.2932 cm^3
• Polarizability: 9.786509 Å^3
• Polar Surface Area: 68.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.616

Product Information

• Purity: 95%