4-[(Z)-(2-nitrophenyl)methylideneamino]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
Formula:C15H18N6O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(Z)-(2-nitrophenyl)methylideneamino]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is a drug-like molecule.
| MolName | 4-[(Z)-(2-nitrophenyl)methylideneamino]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione |
| MolecularFormula | C15H18N6O2S |
| Smiles | [O-][N+](c1c(/C=N\N(C=NN2CN3CCCCC3)C2=S)cccc1)=O |
| InChI | InChI=1S/C15H18N6O2S/c22-21(23)14-7-3-2-6-13(14)10-16-19-11-17-20(15(19)24)12-18-8-4-1-5-9-18/h2-3,6-7,10-11H,1,4-5,8-9,12H2 |
| InChIK | DTSBDDNQUYUSCS-UHFFFAOYSA-N |
| TotalMolweight | 346.414 |
| Molweight | 346.414 |
| MonoisotopicMass | 346.121194 |
| CLogP | 0.6703 |
| CLogS | -4.313 |
| H Acceptors | 8 |
| TotalSurfaceArea | 265.62 |
| Relative PSA | 0.3467 |
| PolarSurfaceArea | 112.35 |
| Druglikeness | -1.7138 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; methanediamine; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-(2-nitrophenyl)methylideneamino]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione | 2 - 4-[(Z)-(2-nitrophenyl)methylideneamino]-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
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