4,4-dimethyl-1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-one
Chemical Structure Depiction of
4,4-dimethyl-1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-one
4,4-dimethyl-1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-one
Compound characteristics
| Compound ID: | D155-0020 |
| Compound Name: | 4,4-dimethyl-1-(3-nitrophenyl)-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-one |
| Molecular Weight: | 300.31 |
| Molecular Formula: | C15 H16 N4 O3 |
| Smiles: | CC(C)(C)C(/C(=C/c1cccc(c1)[N+]([O-])=O)n1cncn1)=O |
| Stereo: | ACHIRAL |
| logP: | 2.7797 |
| logD: | 2.7763 |
| logSw: | -3.2622 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 71.064 |
| InChI Key: | VKSOIYNNOFGGES-UHFFFAOYSA-N |