ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(pyridin-2-ylmethyl)amino]methyl}-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 76696
• Molecular Formular: C14H16N8O3
• Molecular Mass: 344.32864
• Monoisotopic Mass: 344.13453641
• SMILES: n1c(n2c(c(nn2)C(=O)OCC)CNCc2ccccn2)c(no1)N
• Canonical SMILES: CCOC(=O)c1nnn(c1CNCc1ccccn1)c1nonc1N
• InChI: InChI=1S/C14H16N8O3/c1-2-24-14(23)11-10(8-16-7-9-5-3-4-6-17-9)22(21-18-11)13-12(15)19-25-20-13/h3-6,16H,2,7-8H2,1H3,(H2,15,19)
• InChIKey: JZDBDPANUSISMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(pyridin-2-ylmethyl)amino]methyl}-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(pyridin-2-ylmethyl)amino]methyl}-1,2,3-triazole-4-carboxylate
• Synonyms: Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(pyridin-2-ylmethyl)amino]methyl}-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD01414653
• PubChem SID: 162041600
• PubChem CID: 695288

CALCULATED PROPERTIES

• Acid pKa: 12.604472
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.3403213
• LogD (pH = 7.4): 0.22468077
• Log P: 0.23978065
• Molar Refractivity: 89.9356 cm^3
• Polarizability: 32.45192 Å^3
• Polar Surface Area: 146.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant