1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide
Formula:C16H11N9O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide |
| MolecularFormula | C16H11N9O4S |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2cscc2)=O)c1-c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C16H11N9O4S/c17-14-15(22-29-21-14)24-13(10-1-3-11(4-2-10)25(27)28)12(19-23-24)16(26)20-18-7-9-5-6-30-8-9/h1-8H,(H2,17,21)(H,20,26) |
| InChIK | XBZHGYHUZUJUEB-UHFFFAOYSA-N |
| TotalMolweight | 425.388 |
| Molweight | 425.388 |
| MonoisotopicMass | 425.065471 |
| CLogP | 2.3084 |
| CLogS | -3.566 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 308.57 |
| Relative PSA | 0.54095 |
| PolarSurfaceArea | 211.17 |
| Druglikeness | -2.6922 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| 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)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-thiophen-3-ylmethylideneamino]triazole-4-carboxamide
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