methyl 5-(azidomethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 83385
• Molecular Formular: C11H10N6O2
• Molecular Mass: 258.2361
• Monoisotopic Mass: 258.08652359
• SMILES: n1nc(c(n1c1ccccc1)CN=[N+]=[N-])C(=O)OC
• Canonical SMILES: [N-]=[N+]=NCc1c(nnn1c1ccccc1)C(=O)OC
• InChI: InChI=1S/C11H10N6O2/c1-19-11(18)10-9(7-13-15-12)17(16-14-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: UYBNVLYTFOOEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(azidomethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: methyl 5-(azidomethyl)-1-phenyl-1,2,3-triazole-4-carboxylate
• Synonyms: methyl 5-(azidomethyl)-1-phenyl-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD00100296
• PubChem SID: 162070503
• PubChem CID: 555218

CALCULATED PROPERTIES

• Acid pKa: 4.665394
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.742805
• LogD (pH = 7.4): 1.7267057
• Log P: 1.8405116
• Molar Refractivity: 67.4159 cm^3
• Polarizability: 25.114954 Å^3
• Polar Surface Area: 86.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true