3-(furan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Formula:C13H8N4OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-(furan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is a drug-like molecule.
| MolName | 3-(furan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole |
| MolecularFormula | C13H8N4OS2 |
| Smiles | C(c1cccs1)=C/c(s1)nn2c1nnc2-c1ccco1 |
| InChI | InChI=1S/C13H8N4OS2/c1-4-10(18-7-1)12-14-15-13-17(12)16-11(20-13)6-5-9-3-2-8-19-9/h1-8H |
| InChIK | NQOFQJDAVNCIJU-UHFFFAOYSA-N |
| TotalMolweight | 300.366 |
| Molweight | 300.366 |
| MonoisotopicMass | 300.013951 |
| CLogP | 2.2916 |
| CLogS | -2.609 |
| H Acceptors | 5 |
| TotalSurfaceArea | 222.38 |
| Relative PSA | 0.4303 |
| PolarSurfaceArea | 112.7 |
| Druglikeness | 3.7003 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 18 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - 3-(furan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole | 2 - 3-(furan-2-yl)-6-[(E)-2-thiophen-2-ylethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
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