ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 76707
• Molecular Formular: C12H17N7O4
• Molecular Mass: 323.30788
• Monoisotopic Mass: 323.13420206
• SMILES: n1c(n2c(c(C(=O)OCC)nn2)CN2CCOCC2)c(no1)N
• Canonical SMILES: CCOC(=O)c1nnn(c1CN1CCOCC1)c1nonc1N
• InChI: InChI=1S/C12H17N7O4/c1-2-22-12(20)9-8(7-18-3-5-21-6-4-18)19(17-14-9)11-10(13)15-23-16-11/h2-7H2,1H3,(H2,13,15)
• InChIKey: QHOOITRGBVBIBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1,2,3-triazole-4-carboxylate
• Synonyms: Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(morpholin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD00825442
• PubChem SID: 162041611
• PubChem CID: 683087

CALCULATED PROPERTIES

• Acid pKa: 12.604467
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -0.19747524
• LogD (pH = 7.4): -0.18411998
• Log P: -0.18394445
• Molar Refractivity: 82.3713 cm^3
• Polarizability: 29.345055 Å^3
• Polar Surface Area: 134.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant