2-(azidomethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

• ChemBase ID: 71943
• Molecular Formular: C6H5N7
• Molecular Mass: 175.1508
• Monoisotopic Mass: 175.0606432
• SMILES: c1ccn2c(n1)nc(n2)CN=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=NCc1nn2c(n1)nccc2
• InChI: InChI=1S/C6H5N7/c7-12-9-4-5-10-6-8-2-1-3-13(6)11-5/h1-3H,4H2
• InChIKey: MKIZBVKFASNVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azidomethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 2-(azidomethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
• Synonyms: 2-(Azidomethyl)[1,2,4]triazolo[1,5-a]pyrimidine

Database IDs

• PubChem SID: 162103801
• PubChem CID: 56763771

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.79289204
• LogD (pH = 7.4): 0.7928922
• Log P: 0.8821934
• Molar Refractivity: 56.224 cm^3
• Polarizability: 15.729597 Å^3
• Polar Surface Area: 72.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT