N-[(5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide
Chemical Structure Depiction of
N-[(5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide
N-[(5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide
Compound characteristics
| Compound ID: | D433-0780 |
| Compound Name: | N-[(5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-methylphenyl)-3-nitrobenzamide |
| Molecular Weight: | 418.41 |
| Molecular Formula: | C21 H18 N6 O4 |
| Smiles: | CC1=CC(n2c(N1)nc(CN(C(c1cccc(c1)[N+]([O-])=O)=O)c1ccc(C)cc1)n2)=O |
| Stereo: | ACHIRAL |
| logP: | 2.6858 |
| logD: | 0.0332 |
| logSw: | -3.1225 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 100.728 |
| InChI Key: | CYFLBCMWCISHAH-UHFFFAOYSA-N |