1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
Formula:C15H16N9O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide |
| MolecularFormula | C15H16N9O3BrS |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(s2)ccc2Br)=O)c1CN1CCOCC1 |
| InChI | InChI=1S/C15H16BrN9O3S/c16-11-2-1-9(29-11)7-18-20-15(26)12-10(8-24-3-5-27-6-4-24)25(23-19-12)14-13(17)21-28-22-14/h1-2,7H,3-6,8H2,(H2,17,21)(H,20,26) |
| InChIK | INOISIWAYAUUDN-UHFFFAOYSA-N |
| TotalMolweight | 482.322 |
| Molweight | 482.322 |
| MonoisotopicMass | 481.028017 |
| CLogP | 2.1378 |
| CLogS | -1.894 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 319.37 |
| Relative PSA | 0.46983 |
| PolarSurfaceArea | 177.82 |
| Druglikeness | -0.0022938 |
| 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 | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 5 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-(morpholin-4-ylmethyl)triazole-4-carboxamide
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