1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-nitrophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]triazole-4-carboxamide
Formula:C25H19N9O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-nitrophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-nitrophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]triazole-4-carboxamide |
| MolecularFormula | C25H19N9O5 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2cc(OCc3ccccc3)ccc2)=O)c1-c1cccc([N+]([O-])=O)c1 |
| InChI | InChI=1S/C25H19N9O5/c26-23-24(31-39-30-23)33-22(18-9-5-10-19(13-18)34(36)37)21(28-32-33)25(35)29-27-14-17-8-4-11-20(12-17)38-15-16-6-2-1-3-7-16/h1-14H,15H2,(H2,26,30)(H,29,35) |
| InChIK | YMJOEJWSAHXJOT-UHFFFAOYSA-N |
| TotalMolweight | 525.484 |
| Molweight | 525.484 |
| MonoisotopicMass | 525.150916 |
| CLogP | 3.8721 |
| CLogS | -5.007 |
| H Acceptors | 14 |
| H Donors | 2 |
| TotalSurfaceArea | 396.15 |
| Relative PSA | 0.3952 |
| PolarSurfaceArea | 192.16 |
| Druglikeness | -3.329 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51282 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 28 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-nitrophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-nitrophenyl)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]triazole-4-carboxamide
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