2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
Formula:C23H17N6O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide is not a drug-like molecule.
| MolName | 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide |
| MolecularFormula | C23H17N6O3BrS |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CSc2nnc(-c3cccc(Br)c3)n2-c2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C23H17BrN6O3S/c24-18-6-4-5-17(13-18)22-27-28-23(29(22)19-7-2-1-3-8-19)34-15-21(31)26-25-14-16-9-11-20(12-10-16)30(32)33/h1-14H,15H2,(H,26,31) |
| InChIK | AVBSEEQPKCWRLI-UHFFFAOYSA-N |
| TotalMolweight | 537.397 |
| Molweight | 537.397 |
| MonoisotopicMass | 536.02662 |
| CLogP | 4.3354 |
| CLogS | -9.71 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 366.78 |
| Relative PSA | 0.30735 |
| PolarSurfaceArea | 143.29 |
| Druglikeness | -1.485 |
| 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 - 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide | 2 - 2-[[5-(3-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
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