N-[(Z)-(2-nitrophenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
Formula:C22H16N6O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
N-[(Z)-(2-nitrophenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(2-nitrophenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide |
| MolecularFormula | C22H16N6O3 |
| Smiles | [O-][N+](c1c(/C=N\NC(c(nc2-c3ccccc3)nn2-c2ccccc2)=O)cccc1)=O |
| InChI | InChI=1S/C22H16N6O3/c29-22(25-23-15-17-11-7-8-14-19(17)28(30)31)20-24-21(16-9-3-1-4-10-16)27(26-20)18-12-5-2-6-13-18/h1-15H,(H,25,29) |
| InChIK | XJPPLVLEIPYBMM-UHFFFAOYSA-N |
| TotalMolweight | 412.408 |
| Molweight | 412.408 |
| MonoisotopicMass | 412.128389 |
| CLogP | 2.8576 |
| CLogS | -5.722 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 316.9 |
| Relative PSA | 0.30054 |
| PolarSurfaceArea | 117.99 |
| Druglikeness | 1.4223 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(2-nitrophenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide | 2 - N-[(Z)-(2-nitrophenyl)methylideneamino]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
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