1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]triazole-4-carboxamide
Formula:C19H16N9O2F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]triazole-4-carboxamide |
| MolecularFormula | C19H16N9O2F |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(cc2)ccc2F)=O)c1CNc1ccccc1 |
| InChI | InChI=1S/C19H16FN9O2/c20-13-8-6-12(7-9-13)10-23-25-19(30)16-15(11-22-14-4-2-1-3-5-14)29(28-24-16)18-17(21)26-31-27-18/h1-10,22H,11H2,(H2,21,26)(H,25,30) |
| InChIK | KWZPHGWMIMFWTE-UHFFFAOYSA-N |
| TotalMolweight | 421.395 |
| Molweight | 421.395 |
| MonoisotopicMass | 421.141099 |
| CLogP | 2.9153 |
| CLogS | -3.149 |
| H Acceptors | 11 |
| H Donors | 3 |
| TotalSurfaceArea | 320.53 |
| Relative PSA | 0.39809 |
| PolarSurfaceArea | 149.14 |
| Druglikeness | 1.0723 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 5 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]triazole-4-carboxamide
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