2-(azidomethyl)-5-methyl-1,3,4-oxadiazole

• ChemBase ID: 242266
• Molecular Formular: C4H5N5O
• Molecular Mass: 139.1154
• Monoisotopic Mass: 139.04940981
• SMILES: n1nc(oc1CN=[N+]=[N-])C
• Canonical SMILES: [N-]=[N+]=NCc1nnc(o1)C
• InChI: InChI=1S/C4H5N5O/c1-3-7-8-4(10-3)2-6-9-5/h2H2,1H3
• InChIKey: XGPQPZBCPCGWFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azidomethyl)-5-methyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(azidomethyl)-5-methyl-1,3,4-oxadiazole
• Synonyms: 2-(azidomethyl)-5-methyl-1,3,4-oxadiazole

Database IDs

• MDL Number: MFCD14652304
• PubChem SID: 164298176
• PubChem CID: 59646768

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9101343
• LogD (pH = 7.4): -0.91013426
• Log P: -0.79608864
• Molar Refractivity: 33.8597 cm^3
• Polarizability: 11.507357 Å^3
• Polar Surface Area: 68.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.015

Product Information

• Purity: 95%