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

• ChemBase ID: 76699
• Molecular Formular: C17H19N7O5
• Molecular Mass: 401.37666
• Monoisotopic Mass: 401.14476674
• SMILES: n1c(n2c(c(nn2)C(=O)OCC)CNc2ccc(cc2)C(=O)OCC)c(no1)N
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NCc1c(nnn1c1nonc1N)C(=O)OCC
• InChI: InChI=1S/C17H19N7O5/c1-3-27-16(25)10-5-7-11(8-6-10)19-9-12-13(17(26)28-4-2)20-23-24(12)15-14(18)21-29-22-15/h5-8,19H,3-4,9H2,1-2H3,(H2,18,21)
• InChIKey: VZALHWFVGPEZET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01306267
• PubChem SID: 162041603
• PubChem CID: 1713065

CALCULATED PROPERTIES

• Acid pKa: 12.604465
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.650621
• LogD (pH = 7.4): 1.6506919
• Log P: 1.6506954
• Molar Refractivity: 106.3344 cm^3
• Polarizability: 37.443027 Å^3
• Polar Surface Area: 160.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant