N-[(Z)-(4-nitrophenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Formula:C23H17N7O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is not a drug-like molecule.
| MolName | N-[(Z)-(4-nitrophenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide |
| MolecularFormula | C23H17N7O5S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CSc2nnc(-c3cc([N+]([O-])=O)ccc3)n2-c2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C23H17N7O5S/c31-21(25-24-14-16-9-11-19(12-10-16)29(32)33)15-36-23-27-26-22(28(23)18-6-2-1-3-7-18)17-5-4-8-20(13-17)30(34)35/h1-14H,15H2,(H,25,31) |
| InChIK | QFOCNTLWLXSWBY-UHFFFAOYSA-N |
| TotalMolweight | 503.498 |
| Molweight | 503.498 |
| MonoisotopicMass | 503.101188 |
| CLogP | 2.6886 |
| CLogS | -9.336 |
| H Acceptors | 12 |
| H Donors | 1 |
| TotalSurfaceArea | 371.82 |
| Relative PSA | 0.385 |
| PolarSurfaceArea | 189.11 |
| Druglikeness | 0.30503 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - N-[(Z)-(4-nitrophenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide | 2 - N-[(Z)-(4-nitrophenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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