1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)-N-[(Z)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
Formula:C17H14N8O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)-N-[(Z)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide is a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)-N-[(Z)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide |
| MolecularFormula | C17H14N8O2S2 |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2cccs2)=O)c1CSc1ccccc1 |
| InChI | InChI=1S/C17H14N8O2S2/c18-15-16(23-27-22-15)25-13(10-29-11-5-2-1-3-6-11)14(20-24-25)17(26)21-19-9-12-7-4-8-28-12/h1-9H,10H2,(H2,18,22)(H,21,26) |
| InChIK | IGQRDGUSAWLIDF-UHFFFAOYSA-N |
| TotalMolweight | 426.484 |
| Molweight | 426.484 |
| MonoisotopicMass | 426.068112 |
| CLogP | 3.5774 |
| CLogS | -3.891 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 316.15 |
| Relative PSA | 0.48708 |
| PolarSurfaceArea | 190.65 |
| Druglikeness | 3.3631 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)-N-[(Z)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(phenylsulfanylmethyl)-N-[(Z)-thiophen-2-ylmethylideneamino]triazole-4-carboxamide
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