1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
Formula:C20H15N8O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)-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-(phenylsulfanylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide |
| MolecularFormula | C20H15N8O2F3S |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2ccc(C(F)(F)F)cc2)=O)c1CSc1ccccc1 |
| InChI | InChI=1S/C20H15F3N8O2S/c21-20(22,23)13-8-6-12(7-9-13)10-25-27-19(32)16-15(11-34-14-4-2-1-3-5-14)31(30-26-16)18-17(24)28-33-29-18/h1-10H,11H2,(H2,24,28)(H,27,32) |
| InChIK | ASDAUCXDIWROGM-UHFFFAOYSA-N |
| TotalMolweight | 488.453 |
| Molweight | 488.453 |
| MonoisotopicMass | 488.099076 |
| CLogP | 4.5591 |
| CLogS | -4.659 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 349.67 |
| Relative PSA | 0.38216 |
| PolarSurfaceArea | 162.41 |
| Druglikeness | -4.9221 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 5 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]triazole-4-carboxamide
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