1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide
Formula:C18H12N9O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide |
| MolecularFormula | C18H12N9O4Cl |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(cccc2)c2Cl)=O)c1-c1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C18H12ClN9O4/c19-13-7-2-1-4-11(13)9-21-23-18(29)14-15(10-5-3-6-12(8-10)28(30)31)27(26-22-14)17-16(20)24-32-25-17/h1-9H,(H2,20,24)(H,23,29) |
| InChIK | OEEBBEPDUXKGRV-UHFFFAOYSA-N |
| TotalMolweight | 453.805 |
| Molweight | 453.805 |
| MonoisotopicMass | 453.070078 |
| CLogP | 3.13 |
| CLogS | -4.402 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 328.05 |
| Relative PSA | 0.44676 |
| PolarSurfaceArea | 182.93 |
| Druglikeness | -3.0594 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]-5-(3-nitrophenyl)triazole-4-carboxamide
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