N-{2-[3-({2-[(2H-1,3-benzodioxol-5-yl)amino]-2-oxoethyl}sulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]-4-methylphenyl}propanamide
Chemical Structure Depiction of
N-{2-[3-({2-[(2H-1,3-benzodioxol-5-yl)amino]-2-oxoethyl}sulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]-4-methylphenyl}propanamide
N-{2-[3-({2-[(2H-1,3-benzodioxol-5-yl)amino]-2-oxoethyl}sulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]-4-methylphenyl}propanamide
Compound characteristics
| Compound ID: | J041-0225 |
| Compound Name: | N-{2-[3-({2-[(2H-1,3-benzodioxol-5-yl)amino]-2-oxoethyl}sulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]-4-methylphenyl}propanamide |
| Molecular Weight: | 467.5 |
| Molecular Formula: | C22 H21 N5 O5 S |
| Smiles: | CCC(Nc1ccc(C)cc1C1C(NC(=NN=1)SCC(Nc1ccc2c(c1)OCO2)=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.5459 |
| logD: | 2.5117 |
| logSw: | -3.0406 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 107.512 |
| InChI Key: | MWYMSQTZWYSCHR-UHFFFAOYSA-N |