N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Formula:C23H17N6O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is a drug-like molecule.
| MolName | N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide |
| MolecularFormula | C23H17N6O3ClS |
| Smiles | [O-][N+](c1cccc(-c(n2-c3ccccc3)nnc2SCC(N/N=C\c(cc2)ccc2Cl)=O)c1)=O |
| InChI | InChI=1S/C23H17ClN6O3S/c24-18-11-9-16(10-12-18)14-25-26-21(31)15-34-23-28-27-22(29(23)19-6-2-1-3-7-19)17-5-4-8-20(13-17)30(32)33/h1-14H,15H2,(H,26,31) |
| InChIK | XHRUPBAEKYGNED-UHFFFAOYSA-N |
| TotalMolweight | 492.946 |
| Molweight | 492.946 |
| MonoisotopicMass | 492.077136 |
| CLogP | 4.2162 |
| CLogS | -9.612 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 363.57 |
| Relative PSA | 0.31006 |
| PolarSurfaceArea | 143.29 |
| Druglikeness | 0.3391 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55882 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide | 2 - N-[(Z)-(4-chlorophenyl)methylideneamino]-2-[[5-(3-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
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