4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Formula:C15H10N6O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C15H10N6O4S |
| Smiles | [O-][N+](c1c(/C=N\N(C(c2ncccc2)=NN2)C2=S)cc2OCOc2c1)=O |
| InChI | InChI=1S/C15H10N6O4S/c22-21(23)11-6-13-12(24-8-25-13)5-9(11)7-17-20-14(18-19-15(20)26)10-3-1-2-4-16-10/h1-7H,8H2,(H,19,26) |
| InChIK | HHUIEVIKOSGJDI-UHFFFAOYSA-N |
| TotalMolweight | 370.348 |
| Molweight | 370.348 |
| MonoisotopicMass | 370.048424 |
| CLogP | 1.5379 |
| CLogS | -4.851 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 264.41 |
| Relative PSA | 0.4819 |
| PolarSurfaceArea | 149.25 |
| Druglikeness | -1.7412 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
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