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

• ChemBase ID: 804451
• Molecular Formular: C7H9N3O3S
• Molecular Mass: 215.22966
• Monoisotopic Mass: 215.03646216
• SMILES: n1nc(nc(c1C(=O)OCC)O)SC
• Canonical SMILES: CCOC(=O)c1nnc(nc1O)SC
• InChI: InChI=1S/C7H9N3O3S/c1-3-13-6(12)4-5(11)8-7(14-2)10-9-4/h3H2,1-2H3,(H,8,10,11)
• InChIKey: LVODHNQSZJASHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31143-85-8

CALCULATED PROPERTIES

• Acid pKa: 11.849107
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8639959
• LogD (pH = 7.4): 1.863981
• Log P: 1.8639961
• Molar Refractivity: 53.9868 cm^3
• Polarizability: 19.610996 Å^3
• Polar Surface Area: 85.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%