3-chloro-N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]benzamide
Formula:C16H11N6O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-chloro-N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]benzamide is a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]benzamide |
| MolecularFormula | C16H11N6O3ClS |
| Smiles | [O-][N+](c(cc(/C=N\NC(c1cccc(Cl)c1)=O)cc1)c1Sc1ncn[nH]1)=O |
| InChI | InChI=1S/C16H11ClN6O3S/c17-12-3-1-2-11(7-12)15(24)21-19-8-10-4-5-14(13(6-10)23(25)26)27-16-18-9-20-22-16/h1-9H,(H,21,24)(H,18,20,22) |
| InChIK | MPGGWHBIDVQVCP-UHFFFAOYSA-N |
| TotalMolweight | 402.821 |
| Molweight | 402.821 |
| MonoisotopicMass | 402.030186 |
| CLogP | 2.7191 |
| CLogS | -5.422 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 290.42 |
| Relative PSA | 0.41268 |
| PolarSurfaceArea | 154.15 |
| Druglikeness | -0.051771 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-chloro-N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]benzamide | 2 - 3-chloro-N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]benzamide
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