2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide
Formula:C23H16N6O3BrClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C23H16N6O3BrClS |
| Smiles | [O-][N+](c(cc(/C=N\NC(CSc1nnc(-c(cc2)ccc2Br)n1-c1ccccc1)=O)cc1)c1Cl)=O |
| InChI | InChI=1S/C23H16BrClN6O3S/c24-17-9-7-16(8-10-17)22-28-29-23(30(22)18-4-2-1-3-5-18)35-14-21(32)27-26-13-15-6-11-19(25)20(12-15)31(33)34/h1-13H,14H2,(H,27,32) |
| InChIK | WJIBACCRHYZDDO-UHFFFAOYSA-N |
| TotalMolweight | 571.842 |
| Molweight | 571.842 |
| MonoisotopicMass | 569.987647 |
| CLogP | 4.9414 |
| CLogS | -10.446 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 382.2 |
| Relative PSA | 0.29495 |
| PolarSurfaceArea | 143.29 |
| Druglikeness | -1.4509 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| 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 - 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide | 2 - 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]acetamide
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