2-[4-benzyl-3-(4-chlorophenyl)-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-[4-benzyl-3-(4-chlorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
2-[4-benzyl-3-(4-chlorophenyl)-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: | 8009-1578 |
| Compound Name: | 2-[4-benzyl-3-(4-chlorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one |
| Molecular Weight: | 427.91 |
| Molecular Formula: | C21 H18 Cl N3 O3 S |
| Smiles: | C1C(C2COC(C1=O)O2)N1C(N(Cc2ccccc2)C(c2ccc(cc2)[Cl])=N1)=S |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.9061 |
| logD: | 3.9061 |
| logSw: | -4.5919 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 47.576 |
| InChI Key: | KKBPAKFIAOEJAZ-UHFFFAOYSA-N |