3-(naphthalen-1-ylmethyl)-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C19H15N5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-(naphthalen-1-ylmethyl)-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(naphthalen-1-ylmethyl)-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C19H15N5S |
| Smiles | S=C(NN=C1Cc2cccc3ccccc23)N1/N=C\c1cnccc1 |
| InChI | InChI=1S/C19H15N5S/c25-19-23-22-18(24(19)21-13-14-5-4-10-20-12-14)11-16-8-3-7-15-6-1-2-9-17(15)16/h1-10,12-13H,11H2,(H,23,25) |
| InChIK | RPMGJUVEQKEOGH-UHFFFAOYSA-N |
| TotalMolweight | 345.429 |
| Molweight | 345.429 |
| MonoisotopicMass | 345.104815 |
| CLogP | 3.5119 |
| CLogS | -5.227 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 268.84 |
| Relative PSA | 0.28642 |
| PolarSurfaceArea | 84.97 |
| Druglikeness | 3.6437 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 3-(naphthalen-1-ylmethyl)-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(naphthalen-1-ylmethyl)-4-[(Z)-pyridin-3-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
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