(E)-3-[4-(difluoromethoxy)phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
Formula:C22H19N5O2F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-3-[4-(difluoromethoxy)phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[4-(difluoromethoxy)phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile |
| MolecularFormula | C22H19N5O2F2 |
| Smiles | N#C/C(/c(n1-c2ccccc2)nnc1N1CCOCC1)=C\c(cc1)ccc1OC(F)F |
| InChI | InChI=1S/C22H19F2N5O2/c23-21(24)31-19-8-6-16(7-9-19)14-17(15-25)20-26-27-22(28-10-12-30-13-11-28)29(20)18-4-2-1-3-5-18/h1-9,14,21H,10-13H2 |
| InChIK | UGNFYMQMUKLFSQ-UHFFFAOYSA-N |
| TotalMolweight | 423.422 |
| Molweight | 423.422 |
| MonoisotopicMass | 423.150681 |
| CLogP | 2.6623 |
| CLogS | -6.148 |
| H Acceptors | 7 |
| TotalSurfaceArea | 322.96 |
| Relative PSA | 0.20411 |
| PolarSurfaceArea | 76.2 |
| Druglikeness | -3.8504 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 7 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (E)-3-[4-(difluoromethoxy)phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile | 2 - (E)-3-[4-(difluoromethoxy)phenyl]-2-(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)prop-2-enenitrile
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