1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]triazole-4-carboxamide
Formula:C19H16N10O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]triazole-4-carboxamide |
| MolecularFormula | C19H16N10O4 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2cccc([N+]([O-])=O)c2)=O)c1CNc1ccccc1 |
| InChI | InChI=1S/C19H16N10O4/c20-17-18(26-33-25-17)28-15(11-21-13-6-2-1-3-7-13)16(23-27-28)19(30)24-22-10-12-5-4-8-14(9-12)29(31)32/h1-10,21H,11H2,(H2,20,25)(H,24,30) |
| InChIK | SDDOXCZQIPMJFL-UHFFFAOYSA-N |
| TotalMolweight | 448.402 |
| Molweight | 448.402 |
| MonoisotopicMass | 448.1356 |
| CLogP | 1.8929 |
| CLogS | -3.295 |
| H Acceptors | 14 |
| H Donors | 3 |
| TotalSurfaceArea | 337.85 |
| Relative PSA | 0.46772 |
| PolarSurfaceArea | 194.96 |
| Druglikeness | -2.6623 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(anilinomethyl)-N-[(Z)-(3-nitrophenyl)methylideneamino]triazole-4-carboxamide
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