N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
Formula:C12H9N6O5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide |
| MolecularFormula | C12H9N6O5Cl |
| Smiles | [O-][N+](c(cc(/C=N\NC(CC(C(N1)=O)=NNC1=O)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C12H9ClN6O5/c13-7-2-1-6(3-9(7)19(23)24)5-14-17-10(20)4-8-11(21)15-12(22)18-16-8/h1-3,5H,4H2,(H,17,20)(H2,15,18,21,22) |
| InChIK | MVLJUJDRTYSSAI-UHFFFAOYSA-N |
| TotalMolweight | 352.693 |
| Molweight | 352.693 |
| MonoisotopicMass | 352.032296 |
| CLogP | 0.158 |
| CLogS | -4.557 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 247.97 |
| Relative PSA | 0.51192 |
| PolarSurfaceArea | 157.84 |
| Druglikeness | 2.0159 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide | 2 - N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(3,5-dioxo-2H-1,2,4-triazin-6-yl)acetamide
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