3-(naphthalen-1-ylmethyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C26H20N4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-(naphthalen-1-ylmethyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 3-(naphthalen-1-ylmethyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C26H20N4S |
| Smiles | S=C(NN=C1Cc2cccc3ccccc23)N1/N=C\c(cc1)ccc1-c1ccccc1 |
| InChI | InChI=1S/C26H20N4S/c31-26-29-28-25(17-23-11-6-10-22-9-4-5-12-24(22)23)30(26)27-18-19-13-15-21(16-14-19)20-7-2-1-3-8-20/h1-16,18H,17H2,(H,29,31) |
| InChIK | DYHUGWDCITXGDI-UHFFFAOYSA-N |
| TotalMolweight | 420.539 |
| Molweight | 420.539 |
| MonoisotopicMass | 420.140866 |
| CLogP | 6.172 |
| CLogS | -8.108 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 329.84 |
| Relative PSA | 0.20019 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | 3.6437 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| StereoCon |
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