ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 76701
• Molecular Formular: C16H13N7O5
• Molecular Mass: 383.31832
• Monoisotopic Mass: 383.09781655
• SMILES: n1c(c(no1)n1c(c(nn1)C(=O)OCC)CN1C(=O)c2ccccc2C1=O)N
• Canonical SMILES: CCOC(=O)c1nnn(c1CN1C(=O)c2c(C1=O)cccc2)c1nonc1N
• InChI: InChI=1S/C16H13N7O5/c1-2-27-16(26)11-10(23(21-18-11)13-12(17)19-28-20-13)7-22-14(24)8-5-3-4-6-9(8)15(22)25/h3-6H,2,7H2,1H3,(H2,17,19)
• InChIKey: ZKFYGSQWMXHPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3-triazole-4-carboxylate
• Synonyms: Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-1H-1,2,3-triazole-4-carboxylate; Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(phthalimid-1-yl)methyl]-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD01239977
• PubChem SID: 162041605
• PubChem CID: 2061001

CALCULATED PROPERTIES

• Acid pKa: 12.604446
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.7614856
• LogD (pH = 7.4): 0.7614831
• Log P: 0.76148564
• Molar Refractivity: 97.5202 cm^3
• Polarizability: 33.946156 Å^3
• Polar Surface Area: 159.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant