4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(morpholin-4-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
Formula:C16H16N5O3F3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(morpholin-4-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione is a drug-like molecule.
| MolName | 4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(morpholin-4-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione |
| MolecularFormula | C16H16N5O3F3S |
| Smiles | FC(C(N1/N=C\c(cc2)cc3c2OCO3)=NN(CN2CCOCC2)C1=S)(F)F |
| InChI | InChI=1S/C16H16F3N5O3S/c17-16(18,19)14-21-23(9-22-3-5-25-6-4-22)15(28)24(14)20-8-11-1-2-12-13(7-11)27-10-26-12/h1-2,7-8H,3-6,9-10H2 |
| InChIK | KNZHVBRUSYUQCC-UHFFFAOYSA-N |
| TotalMolweight | 415.395 |
| Molweight | 415.395 |
| MonoisotopicMass | 415.092594 |
| CLogP | 2.1781 |
| CLogS | -4.246 |
| H Acceptors | 8 |
| TotalSurfaceArea | 286.12 |
| Relative PSA | 0.32039 |
| PolarSurfaceArea | 94.22 |
| Druglikeness | -7.6998 |
| 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 | 12 |
| Electronegative Atoms | 12 |
| 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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione | 2 - 4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(morpholin-4-ylmethyl)-5-(trifluoromethyl)-1,2,4-triazole-3-thione
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