1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
Formula:C19H15N8O2BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide is a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide |
| MolecularFormula | C19H15N8O2BrS |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c2cccc(Br)c2)=O)c1CSc1ccccc1 |
| InChI | InChI=1S/C19H15BrN8O2S/c20-13-6-4-5-12(9-13)10-22-24-19(29)16-15(11-31-14-7-2-1-3-8-14)28(27-23-16)18-17(21)25-30-26-18/h1-10H,11H2,(H2,21,25)(H,24,29) |
| InChIK | GPDHKWBUMHSCDZ-UHFFFAOYSA-N |
| TotalMolweight | 499.352 |
| Molweight | 499.352 |
| MonoisotopicMass | 498.022203 |
| CLogP | 4.436 |
| CLogS | -4.715 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 338.84 |
| Relative PSA | 0.39437 |
| PolarSurfaceArea | 162.41 |
| Druglikeness | 0.47787 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(3-bromophenyl)methylideneamino]-5-(phenylsulfanylmethyl)triazole-4-carboxamide
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