4-[(Z)-anthracen-9-ylmethylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
Formula:C21H14N4OS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-anthracen-9-ylmethylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-anthracen-9-ylmethylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C21H14N4OS |
| Smiles | S=C(NN=C1c2ccco2)N1/N=C\c1c(cccc2)c2cc2ccccc12 |
| InChI | InChI=1S/C21H14N4OS/c27-21-24-23-20(19-10-5-11-26-19)25(21)22-13-18-16-8-3-1-6-14(16)12-15-7-2-4-9-17(15)18/h1-13H,(H,24,27) |
| InChIK | ZEOGRDIVGAXRIG-UHFFFAOYSA-N |
| TotalMolweight | 370.435 |
| Molweight | 370.435 |
| MonoisotopicMass | 370.088831 |
| CLogP | 4.8725 |
| CLogS | -7.345 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 280.61 |
| Relative PSA | 0.28559 |
| PolarSurfaceArea | 85.22 |
| Druglikeness | 3.4366 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 19 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| StereoCon |
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1 - 4-[(Z)-anthracen-9-ylmethylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-anthracen-9-ylmethylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
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