6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Formula:C12H7N4O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a drug-like molecule.
| MolName | 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole |
| MolecularFormula | C12H7N4O2F3S |
| Smiles | FC(c1nnc2sc(-c(cc3)cc4c3OCCO4)nn12)(F)F |
| InChI | InChI=1S/C12H7F3N4O2S/c13-12(14,15)10-16-17-11-19(10)18-9(22-11)6-1-2-7-8(5-6)21-4-3-20-7/h1-2,5H,3-4H2 |
| InChIK | FACMPKVSBFBDIL-UHFFFAOYSA-N |
| TotalMolweight | 328.274 |
| Molweight | 328.274 |
| MonoisotopicMass | 328.02418 |
| CLogP | 1.8909 |
| CLogS | -0.509 |
| H Acceptors | 6 |
| TotalSurfaceArea | 213.97 |
| Relative PSA | 0.37959 |
| PolarSurfaceArea | 89.78 |
| Druglikeness | -17.624 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | 2 - 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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