1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
Formula:C20H13N8O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-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-(1,3-benzodioxol-5-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide |
| MolecularFormula | C20H13N8O4F3 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2c(C(F)(F)F)cccc2)=O)c1-c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C20H13F3N8O4/c21-20(22,23)12-4-2-1-3-11(12)8-25-27-19(32)15-16(10-5-6-13-14(7-10)34-9-33-13)31(30-26-15)18-17(24)28-35-29-18/h1-8H,9H2,(H2,24,28)(H,27,32) |
| InChIK | JIUQVNTWUPYRQY-UHFFFAOYSA-N |
| TotalMolweight | 486.369 |
| Molweight | 486.369 |
| MonoisotopicMass | 486.101186 |
| CLogP | 4.4053 |
| CLogS | -4.695 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 338.68 |
| Relative PSA | 0.40197 |
| PolarSurfaceArea | 155.57 |
| Druglikeness | -5.3125 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| StereoCon |
Click to Load Molecule:
1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
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