4-[4-benzyl-6-(5-nitrofuran-2-yl)-4,5-dihydro-1,2,4-triazin-2(3H)-yl]benzoic acid
Chemical Structure Depiction of
4-[4-benzyl-6-(5-nitrofuran-2-yl)-4,5-dihydro-1,2,4-triazin-2(3H)-yl]benzoic acid
4-[4-benzyl-6-(5-nitrofuran-2-yl)-4,5-dihydro-1,2,4-triazin-2(3H)-yl]benzoic acid
Compound characteristics
| Compound ID: | C301-7220 |
| Compound Name: | 4-[4-benzyl-6-(5-nitrofuran-2-yl)-4,5-dihydro-1,2,4-triazin-2(3H)-yl]benzoic acid |
| Molecular Weight: | 406.4 |
| Molecular Formula: | C21 H18 N4 O5 |
| Smiles: | C1C(c2ccc([N+]([O-])=O)o2)=NN(CN1Cc1ccccc1)c1ccc(cc1)C(O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.9499 |
| logD: | 1.5547 |
| logSw: | -4.1351 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 90.119 |
| InChI Key: | UTKQSPLUWSBEKC-UHFFFAOYSA-N |