1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
Formula:C19H14N9O4ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide |
| MolecularFormula | C19H14N9O4ClS |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(c([N+]([O-])=O)ccc2)c2Cl)=O)c1CSc1ccccc1 |
| InChI | InChI=1S/C19H14ClN9O4S/c20-13-7-4-8-14(29(31)32)12(13)9-22-24-19(30)16-15(10-34-11-5-2-1-3-6-11)28(27-23-16)18-17(21)25-33-26-18/h1-9H,10H2,(H2,21,25)(H,24,30) |
| InChIK | IATGFTSATRSECS-UHFFFAOYSA-N |
| TotalMolweight | 499.898 |
| Molweight | 499.898 |
| MonoisotopicMass | 499.057798 |
| CLogP | 3.3952 |
| CLogS | -5.077 |
| H Acceptors | 13 |
| H Donors | 2 |
| TotalSurfaceArea | 359.3 |
| Relative PSA | 0.45658 |
| PolarSurfaceArea | 208.23 |
| Druglikeness | -2.7577 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 15 |
| Electronegative Atoms | 15 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2-chloro-6-nitrophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
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