4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(piperidin-1-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
Formula:C17H18N5O2F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(piperidin-1-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione is a drug-like molecule.
| MolName | 4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(piperidin-1-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione |
| MolecularFormula | C17H18N5O2F3S |
| Smiles | FC(C(N1/N=C\c(cc2)cc3c2OCO3)=NN(CN2CCCCC2)C1=S)(F)F |
| InChI | InChI=1S/C17H18F3N5O2S/c18-17(19,20)15-22-24(10-23-6-2-1-3-7-23)16(28)25(15)21-9-12-4-5-13-14(8-12)27-11-26-13/h4-5,8-9H,1-3,6-7,10-11H2 |
| InChIK | JNSSHHXGOCWVHX-UHFFFAOYSA-N |
| TotalMolweight | 413.423 |
| Molweight | 413.423 |
| MonoisotopicMass | 413.113329 |
| CLogP | 3.3421 |
| CLogS | -5.135 |
| H Acceptors | 7 |
| TotalSurfaceArea | 289.88 |
| Relative PSA | 0.28174 |
| PolarSurfaceArea | 84.99 |
| Druglikeness | -8.5518 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | methanediamine; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(piperidin-1-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione | 2 - 4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(piperidin-1-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
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