1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
Formula:C17H11N8O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide is a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide |
| MolecularFormula | C17H11N8O2F3S |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2ccc(C(F)(F)F)cc2)=O)c1-c1cccs1 |
| InChI | InChI=1S/C17H11F3N8O2S/c18-17(19,20)10-5-3-9(4-6-10)8-22-24-16(29)12-13(11-2-1-7-31-11)28(27-23-12)15-14(21)25-30-26-15/h1-8H,(H2,21,25)(H,24,29) |
| InChIK | XZWFNJREUIAWPK-UHFFFAOYSA-N |
| TotalMolweight | 448.388 |
| Molweight | 448.388 |
| MonoisotopicMass | 448.067776 |
| CLogP | 4.3174 |
| CLogS | -3.905 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 314.36 |
| Relative PSA | 0.43422 |
| PolarSurfaceArea | 165.35 |
| Druglikeness | -3.684 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 5 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-thiophen-2-yl-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
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