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

• ChemBase ID: 28190
• Molecular Formular: C8H9ClN6O3
• Molecular Mass: 272.64846
• Monoisotopic Mass: 272.04246586
• SMILES: n1(c2c(non2)N)c(c(nn1)C(=O)OCC)CCl
• Canonical SMILES: CCOC(=O)c1nnn(c1CCl)c1nonc1N
• InChI: InChI=1S/C8H9ClN6O3/c1-2-17-8(16)5-4(3-9)15(14-11-5)7-6(10)12-18-13-7/h2-3H2,1H3,(H2,10,12)
• InChIKey: QGQVCNGRDXLGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01450903
• PubChem SID: 160991497
• PubChem CID: 28307647

CALCULATED PROPERTIES

• Acid pKa: 12.604571
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.68040127
• LogD (pH = 7.4): 0.68039876
• Log P: 0.6804013
• Molar Refractivity: 64.621 cm^3
• Polarizability: 22.45416 Å^3
• Polar Surface Area: 121.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false