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

• ChemBase ID: 804453
• Molecular Formular: C7H10N4O2S
• Molecular Mass: 214.2449
• Monoisotopic Mass: 214.05244658
• SMILES: n1nc(nc(c1C(=O)OCC)N)SC
• Canonical SMILES: CCOC(=O)c1nnc(nc1N)SC
• InChI: InChI=1S/C7H10N4O2S/c1-3-13-6(12)4-5(8)9-7(14-2)11-10-4/h3H2,1-2H3,(H2,8,9,11)
• InChIKey: XJCBTOVGYMXJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 96259-44-8

CALCULATED PROPERTIES

• Acid pKa: 15.283266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.338617
• LogD (pH = 7.4): 1.3386352
• Log P: 1.3386354
• Molar Refractivity: 56.7063 cm^3
• Polarizability: 20.098719 Å^3
• Polar Surface Area: 90.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%