3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Formula:C19H14N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a drug-like molecule.
| MolName | 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole |
| MolecularFormula | C19H14N4O2S |
| Smiles | C1Oc(cccc2)c2OC1c1nnc2sc(/C=C/c3ccccc3)nn12 |
| InChI | InChI=1S/C19H14N4O2S/c1-2-6-13(7-3-1)10-11-17-22-23-18(20-21-19(23)26-17)16-12-24-14-8-4-5-9-15(14)25-16/h1-11,16H,12H2/t16-/m0/s1 |
| InChIK | SWYUANHGYQIPCA-INIZCTEOSA-N |
| TotalMolweight | 362.412 |
| Molweight | 362.412 |
| MonoisotopicMass | 362.083746 |
| CLogP | 2.9408 |
| CLogS | -1.664 |
| H Acceptors | 6 |
| TotalSurfaceArea | 269.51 |
| Relative PSA | 0.30136 |
| PolarSurfaceArea | 89.78 |
| Druglikeness | 3.378 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | 2 - 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-[(E)-2-phenylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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