ethyl 5-chloro-3-(methylsulfanyl)-1,2,4-triazine-6-carboxylate

• ChemBase ID: 804452
• Molecular Formular: C7H8ClN3O2S
• Molecular Mass: 233.67532
• Monoisotopic Mass: 233.00257519
• SMILES: n1nc(nc(c1C(=O)OCC)Cl)SC
• Canonical SMILES: CCOC(=O)c1nnc(nc1Cl)SC
• InChI: InChI=1S/C7H8ClN3O2S/c1-3-13-6(12)4-5(8)9-7(14-2)11-10-4/h3H2,1-2H3
• InChIKey: WXJHHRMJGBPYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-chloro-3-(methylsulfanyl)-1,2,4-triazine-6-carboxylate
• IUPAC Traditional name: ethyl 5-chloro-3-(methylsulfanyl)-1,2,4-triazine-6-carboxylate
• Synonyms: ETHYL 5-CHLORO-3-(METHYLTHIO)-1,2,4-TRIAZINE-6-CARBOXYLATE

Database IDs

• CAS Number: 75824-03-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7473258
• LogD (pH = 7.4): 1.7473258
• Log P: 1.7473258
• Molar Refractivity: 57.5585 cm^3
• Polarizability: 20.98522 Å^3
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%