ethyl 2-({4-amino-5-oxo-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazin-3-yl}sulfanyl)acetate

• ChemBase ID: 82149
• Molecular Formular: C13H14N4O3S2
• Molecular Mass: 338.40526
• Monoisotopic Mass: 338.05073233
• SMILES: n1(c(=O)c(nnc1SCC(=O)OCC)/C=C/c1cccs1)N
• Canonical SMILES: CCOC(=O)CSc1nnc(c(=O)n1N)/C=C/c1cccs1
• InChI: InChI=1S/C13H14N4O3S2/c1-2-20-11(18)8-22-13-16-15-10(12(19)17(13)14)6-5-9-4-3-7-21-9/h3-7H,2,8,14H2,1H3
• InChIKey: OFTOOMICWPYSRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({4-amino-5-oxo-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazin-3-yl}sulfanyl)acetate
• IUPAC Traditional name: ethyl 2-({4-amino-5-oxo-6-[2-(thiophen-2-yl)ethenyl]-1,2,4-triazin-3-yl}sulfanyl)acetate
• Synonyms: ethyl 2-({4-amino-5-oxo-6-[2-(2-thienyl)vinyl]-4,5-dihydro-1,2,4-triazin-3-yl}thio)acetate

Database IDs

• MDL Number: MFCD01312635
• PubChem SID: 162069268
• PubChem CID: 5708924

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.1032426
• Log P: 2.1032448
• Molar Refractivity: 87.3514 cm^3
• Polarizability: 32.706078 Å^3
• Polar Surface Area: 97.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1030767