4-[(Z)-(4-fluorophenyl)methylideneamino]-2-(piperidin-1-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
Formula:C16H17N5F4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(4-fluorophenyl)methylideneamino]-2-(piperidin-1-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione is a drug-like molecule.
| MolName | 4-[(Z)-(4-fluorophenyl)methylideneamino]-2-(piperidin-1-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione |
| MolecularFormula | C16H17N5F4S |
| Smiles | FC(C(N1/N=C\c(cc2)ccc2F)=NN(CN2CCCCC2)C1=S)(F)F |
| InChI | InChI=1S/C16H17F4N5S/c17-13-6-4-12(5-7-13)10-21-25-14(16(18,19)20)22-24(15(25)26)11-23-8-2-1-3-9-23/h4-7,10H,1-3,8-9,11H2 |
| InChIK | DHLXZDMNQXVBNA-UHFFFAOYSA-N |
| TotalMolweight | 387.404 |
| Molweight | 387.404 |
| MonoisotopicMass | 387.114077 |
| CLogP | 3.3315 |
| CLogS | -4.738 |
| H Acceptors | 5 |
| TotalSurfaceArea | 275.97 |
| Relative PSA | 0.22347 |
| PolarSurfaceArea | 66.53 |
| Druglikeness | -8.32 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | methanediamine; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[(Z)-(4-fluorophenyl)methylideneamino]-2-(piperidin-1-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione | 2 - 4-[(Z)-(4-fluorophenyl)methylideneamino]-2-(piperidin-1-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
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