ethyl 2-[(4,6-diamino-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetate

• ChemBase ID: 83721
• Molecular Formular: C7H11N5O3S
• Molecular Mass: 245.25894
• Monoisotopic Mass: 245.05826024
• SMILES: n1(c(=O)c(nnc1SCC(=O)OCC)N)N
• Canonical SMILES: CCOC(=O)CSc1nnc(c(=O)n1N)N
• InChI: InChI=1S/C7H11N5O3S/c1-2-15-4(13)3-16-7-11-10-5(8)6(14)12(7)9/h2-3,9H2,1H3,(H2,8,10)
• InChIKey: FASPQQGBKJZJCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4,6-diamino-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]acetate
• IUPAC Traditional name: ethyl 2-[(4,6-diamino-5-oxo-1,2,4-triazin-3-yl)sulfanyl]acetate
• Synonyms: ethyl 2-[(4,6-diamino-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio]acetate

Database IDs

• MDL Number: MFCD00178872
• PubChem SID: 162070838
• PubChem CID: 2780808

CALCULATED PROPERTIES

• Acid pKa: 19.973047
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0162991
• LogD (pH = 7.4): -1.0163034
• Log P: -1.0163034
• Molar Refractivity: 58.4385 cm^3
• Polarizability: 22.171944 Å^3
• Polar Surface Area: 123.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true