3-[4-(difluoromethoxy)phenyl]-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C20H19N5O2F2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-[4-(difluoromethoxy)phenyl]-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C20H19N5O2F2S |
| Smiles | FC(Oc(cc1)ccc1C(N1/N=C\c(cc2)ccc2N2CCOCC2)=NNC1=S)F |
| InChI | InChI=1S/C20H19F2N5O2S/c21-19(22)29-17-7-3-15(4-8-17)18-24-25-20(30)27(18)23-13-14-1-5-16(6-2-14)26-9-11-28-12-10-26/h1-8,13,19H,9-12H2,(H,25,30) |
| InChIK | RGHGAVFEMAAWHL-UHFFFAOYSA-N |
| TotalMolweight | 431.466 |
| Molweight | 431.466 |
| MonoisotopicMass | 431.122751 |
| CLogP | 3.1334 |
| CLogS | -5.176 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 318.76 |
| Relative PSA | 0.28103 |
| PolarSurfaceArea | 93.78 |
| Druglikeness | 1.3167 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 7 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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1 - 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-[4-(difluoromethoxy)phenyl]-4-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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