1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-3-phenylpropylideneamino]triazole-4-carboxamide
Formula:C20H17N9O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-3-phenylpropylideneamino]triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-3-phenylpropylideneamino]triazole-4-carboxamide |
| MolecularFormula | C20H17N9O4 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\CCc2ccccc2)=O)c1-c(cc1)ccc1[N+]([O-])=O |
| InChI | InChI=1S/C20H17N9O4/c21-18-19(26-33-25-18)28-17(14-8-10-15(11-9-14)29(31)32)16(23-27-28)20(30)24-22-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-12H,4,7H2,(H2,21,25)(H,24,30) |
| InChIK | FMJWVLRDABVILF-UHFFFAOYSA-N |
| TotalMolweight | 447.414 |
| Molweight | 447.414 |
| MonoisotopicMass | 447.140351 |
| CLogP | 2.6656 |
| CLogS | -3.823 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 340.15 |
| Relative PSA | 0.43087 |
| PolarSurfaceArea | 182.93 |
| Druglikeness | -4.2215 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| 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)-3-phenylpropylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(Z)-3-phenylpropylideneamino]triazole-4-carboxamide
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