1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
Formula:C19H12N9O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide |
| MolecularFormula | C19H12N9O4F3 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2c(C(F)(F)F)cccc2)=O)c1-c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C19H12F3N9O4/c20-19(21,22)13-4-2-1-3-11(13)9-24-26-18(32)14-15(10-5-7-12(8-6-10)31(33)34)30(29-25-14)17-16(23)27-35-28-17/h1-9H,(H2,23,27)(H,26,32) |
| InChIK | YWWXQTURAFMGBN-UHFFFAOYSA-N |
| TotalMolweight | 487.357 |
| Molweight | 487.357 |
| MonoisotopicMass | 487.096435 |
| CLogP | 3.3723 |
| CLogS | -4.444 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 342.09 |
| Relative PSA | 0.42843 |
| PolarSurfaceArea | 182.93 |
| Druglikeness | -10.282 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 16 |
| Electronegative Atoms | 16 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
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