4-({[6-(ethoxycarbonyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
Chemical Structure Depiction of
4-({[6-(ethoxycarbonyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
4-({[6-(ethoxycarbonyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
Compound characteristics
| Compound ID: | C202-1450 |
| Compound Name: | 4-({[6-(ethoxycarbonyl)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl}methyl)benzoic acid |
| Molecular Weight: | 495.51 |
| Molecular Formula: | C23 H21 N5 O6 S |
| Smiles: | CCOC(C1C(c2ccc(cc2)[N+]([O-])=O)n2c(NC=1C)nc(n2)SCc1ccc(cc1)C(O)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 4.3902 |
| logD: | 1.4187 |
| logSw: | -4.1963 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 118.043 |
| InChI Key: | NFHWRDCGXJQKES-IBGZPJMESA-N |