ethyl 5-ethyl-1,2,4-triazine-6-carboxylate

• ChemBase ID: 801519
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: n1ncnc(c1C(=O)OCC)CC
• Canonical SMILES: CCOC(=O)c1nncnc1CC
• InChI: InChI=1S/C8H11N3O2/c1-3-6-7(8(12)13-4-2)11-10-5-9-6/h5H,3-4H2,1-2H3
• InChIKey: XEZOJKTUPJBZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-ethyl-1,2,4-triazine-6-carboxylate
• IUPAC Traditional name: ethyl 5-ethyl-1,2,4-triazine-6-carboxylate
• Synonyms: ETHYL 5-ETHYL-1,2,4-TRIAZINE-6-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.44800672
• LogD (pH = 7.4): 0.44800675
• Log P: 0.44800678
• Molar Refractivity: 48.2059 cm^3
• Polarizability: 17.60274 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%