4-[(Z)-naphthalen-1-ylmethylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Formula:C20H16N4OS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-[(Z)-naphthalen-1-ylmethylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-naphthalen-1-ylmethylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C20H16N4OS |
| Smiles | S=C(NN=C1COc2ccccc2)N1/N=C\c1cccc2ccccc12 |
| InChI | InChI=1S/C20H16N4OS/c26-20-23-22-19(14-25-17-10-2-1-3-11-17)24(20)21-13-16-9-6-8-15-7-4-5-12-18(15)16/h1-13H,14H2,(H,23,26) |
| InChIK | ALAMZMWSKUTTNC-UHFFFAOYSA-N |
| TotalMolweight | 360.44 |
| Molweight | 360.44 |
| MonoisotopicMass | 360.104481 |
| CLogP | 4.0896 |
| CLogS | -5.837 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 280.08 |
| Relative PSA | 0.27146 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | 3.1787 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 4-[(Z)-naphthalen-1-ylmethylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-naphthalen-1-ylmethylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
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