3-phenyl-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Formula:C18H11N4F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-phenyl-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a drug-like molecule.
| MolName | 3-phenyl-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole |
| MolecularFormula | C18H11N4F3S |
| Smiles | FC(c1cccc(/C=C/c(s2)nn3c2nnc3-c2ccccc2)c1)(F)F |
| InChI | InChI=1S/C18H11F3N4S/c19-18(20,21)14-8-4-5-12(11-14)9-10-15-24-25-16(22-23-17(25)26-15)13-6-2-1-3-7-13/h1-11H |
| InChIK | MMPNBQWWRAVZDH-UHFFFAOYSA-N |
| TotalMolweight | 372.373 |
| Molweight | 372.373 |
| MonoisotopicMass | 372.06565 |
| CLogP | 4.0476 |
| CLogS | -4.027 |
| H Acceptors | 4 |
| TotalSurfaceArea | 266.21 |
| Relative PSA | 0.22997 |
| PolarSurfaceArea | 71.32 |
| Druglikeness | -3.7251 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 3-phenyl-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | 2 - 3-phenyl-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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