(E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
Formula:C22H18N5OF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C22H18N5OF3 |
| Smiles | N#C/C(/c(n1-c2ccccc2)nnc1N1CCOCC1)=C\c1c(C(F)(F)F)cccc1 |
| InChI | InChI=1S/C22H18F3N5O/c23-22(24,25)19-9-5-4-6-16(19)14-17(15-26)20-27-28-21(29-10-12-31-13-11-29)30(20)18-7-2-1-3-8-18/h1-9,14H,10-13H2 |
| InChIK | PNBHDOLXVFXNJC-UHFFFAOYSA-N |
| TotalMolweight | 425.413 |
| Molweight | 425.413 |
| MonoisotopicMass | 425.146344 |
| CLogP | 3.3412 |
| CLogS | -6.304 |
| H Acceptors | 6 |
| TotalSurfaceArea | 317.22 |
| Relative PSA | 0.17628 |
| PolarSurfaceArea | 66.97 |
| Druglikeness | -8.238 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.41935 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile | 2 - (E)-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
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