rel-(1R,2R,5S)-2-{4-methyl-3-[(5-phenyl-2H-tetrazol-2-yl)methyl]-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
rel-(1R,2R,5S)-2-{4-methyl-3-[(5-phenyl-2H-tetrazol-2-yl)methyl]-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one
rel-(1R,2R,5S)-2-{4-methyl-3-[(5-phenyl-2H-tetrazol-2-yl)methyl]-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: | 8016-8949 |
| Compound Name: | rel-(1R,2R,5S)-2-{4-methyl-3-[(5-phenyl-2H-tetrazol-2-yl)methyl]-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one |
| Molecular Weight: | 399.43 |
| Molecular Formula: | C17 H17 N7 O3 S |
| Smiles: | CN1C(Cn2nc(c3ccccc3)nn2)=NN(C1=S)[C@H]1CC([C@@H]2OC[C@H]1O2)=O |
| Stereo: | RELATIVE |
| logP: | 0.7298 |
| logD: | 0.7298 |
| logSw: | -1.8236 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 85.844 |
| InChI Key: | NKDPLPHOGJGISZ-NORZTCDRSA-N |