1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide
Formula:C19H14N8O2Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide is a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide |
| MolecularFormula | C19H14N8O2Cl2S |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(cc2)ccc2Cl)=O)c1CSc(cc1)ccc1Cl |
| InChI | InChI=1S/C19H14Cl2N8O2S/c20-12-3-1-11(2-4-12)9-23-25-19(30)16-15(10-32-14-7-5-13(21)6-8-14)29(28-24-16)18-17(22)26-31-27-18/h1-9H,10H2,(H2,22,26)(H,25,30) |
| InChIK | QYNZTANVEZQMGZ-UHFFFAOYSA-N |
| TotalMolweight | 489.346 |
| Molweight | 489.346 |
| MonoisotopicMass | 488.033746 |
| CLogP | 4.9228 |
| CLogS | -5.353 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 351.05 |
| Relative PSA | 0.38066 |
| PolarSurfaceArea | 162.41 |
| Druglikeness | 2.2982 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 5 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-chlorophenyl)methylideneamino]-5-[(4-chlorophenyl)sulfanylmethyl]triazole-4-carboxamide
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