1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide
Formula:C21H17N8O2ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide is a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide |
| MolecularFormula | C21H17N8O2ClS |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\C=C\c2ccccc2)=O)c1CSc(cc1)ccc1Cl |
| InChI | InChI=1S/C21H17ClN8O2S/c22-15-8-10-16(11-9-15)33-13-17-18(25-29-30(17)20-19(23)27-32-28-20)21(31)26-24-12-4-7-14-5-2-1-3-6-14/h1-12H,13H2,(H2,23,27)(H,26,31) |
| InChIK | KWCLJLPPXOETRR-UHFFFAOYSA-N |
| TotalMolweight | 480.939 |
| Molweight | 480.939 |
| MonoisotopicMass | 480.088369 |
| CLogP | 4.3351 |
| CLogS | -4.909 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 362.13 |
| Relative PSA | 0.36901 |
| PolarSurfaceArea | 162.41 |
| Druglikeness | 2.3246 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| 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)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide
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