4-[(Z)-anthracen-9-ylmethylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
Formula:C23H15N4FS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-anthracen-9-ylmethylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 4-[(Z)-anthracen-9-ylmethylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C23H15N4FS |
| Smiles | Fc(cc1)ccc1C(N1/N=C\c2c(cccc3)c3cc3ccccc23)=NNC1=S |
| InChI | InChI=1S/C23H15FN4S/c24-18-11-9-15(10-12-18)22-26-27-23(29)28(22)25-14-21-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)21/h1-14H,(H,27,29) |
| InChIK | CSYVDBQSNYNJRL-UHFFFAOYSA-N |
| TotalMolweight | 398.464 |
| Molweight | 398.464 |
| MonoisotopicMass | 398.100144 |
| CLogP | 5.7846 |
| CLogS | -7.977 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 297.27 |
| Relative PSA | 0.22212 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | 2.2515 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 1 |
| Symmetricatoms | 8 |
| StereoCon |
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1 - 4-[(Z)-anthracen-9-ylmethylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-anthracen-9-ylmethylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
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