rel-(1R,2R,5S)-2-[3-({2-[(2,4-dichlorophenyl)methyl]-2H-tetrazol-5-yl}methyl)-4-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-[3-({2-[(2,4-dichlorophenyl)methyl]-2H-tetrazol-5-yl}methyl)-4-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-[3-({2-[(2,4-dichlorophenyl)methyl]-2H-tetrazol-5-yl}methyl)-4-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: | 8017-7364 |
| Compound Name: | rel-(1R,2R,5S)-2-[3-({2-[(2,4-dichlorophenyl)methyl]-2H-tetrazol-5-yl}methyl)-4-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one |
| Molecular Weight: | 482.35 |
| Molecular Formula: | C18 H17 Cl2 N7 O3 S |
| Smiles: | CN1C(Cc2nnn(Cc3ccc(cc3[Cl])[Cl])n2)=NN(C1=S)[C@@H]1CC([C@H]2OC[C@@H]1O2)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.9232 |
| logD: | 1.9229 |
| logSw: | -2.9002 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 86.835 |
| InChI Key: | PQRJWRPBBAWIQP-DXCKQFNASA-N |