1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
Formula:C19H15N9O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide |
| MolecularFormula | C19H15N9O5 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(cc2)ccc2[N+]([O-])=O)=O)c1COc1ccccc1 |
| InChI | InChI=1S/C19H15N9O5/c20-17-18(25-33-24-17)27-15(11-32-14-4-2-1-3-5-14)16(22-26-27)19(29)23-21-10-12-6-8-13(9-7-12)28(30)31/h1-10H,11H2,(H2,20,24)(H,23,29) |
| InChIK | CIQBHULWNUXCNQ-UHFFFAOYSA-N |
| TotalMolweight | 449.386 |
| Molweight | 449.386 |
| MonoisotopicMass | 449.119616 |
| CLogP | 2.1759 |
| CLogS | -3.253 |
| H Acceptors | 14 |
| H Donors | 2 |
| TotalSurfaceArea | 336.39 |
| Relative PSA | 0.46541 |
| 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 | 0.54545 |
| 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 | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-5-(phenoxymethyl)triazole-4-carboxamide
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