1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]triazole-4-carboxamide
Formula:C19H12N8O4ClF
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]triazole-4-carboxamide is not a drug-like molecule.
| MolName | 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]triazole-4-carboxamide |
| MolecularFormula | C19H12N8O4ClF |
| Smiles | Nc1nonc1-n1nnc(C(N/N=C\c(c(F)ccc2)c2Cl)=O)c1-c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C19H12ClFN8O4/c20-11-2-1-3-12(21)10(11)7-23-25-19(30)15-16(9-4-5-13-14(6-9)32-8-31-13)29(28-24-15)18-17(22)26-33-27-18/h1-7H,8H2,(H2,22,26)(H,25,30) |
| InChIK | BRRJCHWLSWDNKN-UHFFFAOYSA-N |
| TotalMolweight | 470.807 |
| Molweight | 470.807 |
| MonoisotopicMass | 470.065407 |
| CLogP | 4.2638 |
| CLogS | -4.967 |
| H Acceptors | 12 |
| H Donors | 2 |
| TotalSurfaceArea | 330.99 |
| Relative PSA | 0.41131 |
| PolarSurfaceArea | 155.57 |
| Druglikeness | 0.57053 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 5 |
| StereoCon |
Click to Load Molecule:
1 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]triazole-4-carboxamide | 2 - 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]triazole-4-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off