ethyl 3,6-dichloro-1,2,4-triazine-5-carboxylate

• ChemBase ID: 801509
• Molecular Formular: C6H5Cl2N3O2
• Molecular Mass: 222.0288
• Monoisotopic Mass: 220.97588178
• SMILES: n1nc(nc(c1Cl)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1nc(Cl)nnc1Cl
• InChI: InChI=1S/C6H5Cl2N3O2/c1-2-13-5(12)3-4(7)10-11-6(8)9-3/h2H2,1H3
• InChIKey: IGWQVMWQBHWWED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,6-dichloro-1,2,4-triazine-5-carboxylate
• IUPAC Traditional name: ethyl 3,6-dichloro-1,2,4-triazine-5-carboxylate
• Synonyms: ETHYL 3,6-DICHLORO-1,2,4-TRIAZINE-5-CARBOXYLATE

Database IDs

• CAS Number: 1260664-55-8

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3488729
• LogD (pH = 7.4): 1.3488729
• Log P: 1.3488729
• Molar Refractivity: 50.3522 cm^3
• Polarizability: 18.219135 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%