4-[(Z)-anthracen-9-ylmethylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
Formula:C23H15N4ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-anthracen-9-ylmethylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 4-[(Z)-anthracen-9-ylmethylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C23H15N4ClS |
| Smiles | S=C(NN=C1c(cccc2)c2Cl)N1/N=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C23H15ClN4S/c24-21-12-6-5-11-19(21)22-26-27-23(29)28(22)25-14-20-17-9-3-1-7-15(17)13-16-8-2-4-10-18(16)20/h1-14H,(H,27,29) |
| InChIK | NTRPXWXSVZUJRT-UHFFFAOYSA-N |
| TotalMolweight | 414.919 |
| Molweight | 414.919 |
| MonoisotopicMass | 414.070593 |
| CLogP | 6.2898 |
| CLogS | -8.399 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 306.34 |
| Relative PSA | 0.21554 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | 3.6145 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.44828 |
| 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 | 6 |
| StereoCon |
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1 - 4-[(Z)-anthracen-9-ylmethylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-anthracen-9-ylmethylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione
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