2-[3-(3,4-dimethoxyphenyl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
Chemical Structure Depiction of
2-[3-(3,4-dimethoxyphenyl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
2-[3-(3,4-dimethoxyphenyl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
Compound characteristics
| Compound ID: | 8008-9167 |
| Compound Name: | 2-[3-(3,4-dimethoxyphenyl)-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one |
| Molecular Weight: | 439.49 |
| Molecular Formula: | C22 H21 N3 O5 S |
| Smiles: | COc1ccc(cc1OC)C1=NN(C2CC(C3OCC2O3)=O)C(N1c1ccccc1)=S |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.3125 |
| logD: | 2.3125 |
| logSw: | -2.8683 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 62.226 |
| InChI Key: | AHEZLTJFXUXOLG-UHFFFAOYSA-N |