4-[(4E)-4-[(4-chlorophenyl)methylidene]-3-(2-nitrophenyl)-6,6a-dihydro-5H-cyclopenta[d]triazol-3a-yl]morpholine
Formula:C22H22N5O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(4E)-4-[(4-chlorophenyl)methylidene]-3-(2-nitrophenyl)-6,6a-dihydro-5H-cyclopenta[d]triazol-3a-yl]morpholine is a drug-like molecule.
| MolName | 4-[(4E)-4-[(4-chlorophenyl)methylidene]-3-(2-nitrophenyl)-6,6a-dihydro-5H-cyclopenta[d]triazol-3a-yl]morpholine |
| MolecularFormula | C22H22N5O3Cl |
| Smiles | [O-][N+](c(cccc1)c1N1N=NC(CC/C2=C\c(cc3)ccc3Cl)C12N1CCOCC1)=O |
| InChI | InChI=1S/C22H22ClN5O3/c23-18-8-5-16(6-9-18)15-17-7-10-21-22(17,26-11-13-31-14-12-26)27(25-24-21)19-3-1-2-4-20(19)28(29)30/h1-6,8-9,15,21H,7,10-14H2 |
| InChIK | HMBCELUZLSPIEN-UHFFFAOYSA-N |
| TotalMolweight | 439.902 |
| Molweight | 439.902 |
| MonoisotopicMass | 439.141117 |
| CLogP | 2.2779 |
| CLogS | -4.415 |
| H Acceptors | 8 |
| TotalSurfaceArea | 315.41 |
| Relative PSA | 0.22365 |
| PolarSurfaceArea | 86.25 |
| Druglikeness | -7.4153 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 4-[(4E)-4-[(4-chlorophenyl)methylidene]-3-(2-nitrophenyl)-6,6a-dihydro-5H-cyclopenta[d]triazol-3a-yl]morpholine | 2 - 4-[(4E)-4-[(4-chlorophenyl)methylidene]-3-(2-nitrophenyl)-6,6a-dihydro-5H-cyclopenta[d]triazol-3a-yl]morpholine
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