(Z)-1-(2-nitrophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine
Formula:C18H12N7O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(Z)-1-(2-nitrophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine is a drug-like molecule.
| MolName | (Z)-1-(2-nitrophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine |
| MolecularFormula | C18H12N7O2F3S |
| Smiles | [O-][N+](c1c(/C=N\n(cnn23)c3nnc2SCc2cc(C(F)(F)F)ccc2)cccc1)=O |
| InChI | InChI=1S/C18H12F3N7O2S/c19-18(20,21)14-6-3-4-12(8-14)10-31-17-25-24-16-26(11-23-27(16)17)22-9-13-5-1-2-7-15(13)28(29)30/h1-9,11H,10H2 |
| InChIK | IHJYRKLNJZYAJN-UHFFFAOYSA-N |
| TotalMolweight | 447.4 |
| Molweight | 447.4 |
| MonoisotopicMass | 447.072527 |
| CLogP | 2.6179 |
| CLogS | -6.466 |
| H Acceptors | 9 |
| TotalSurfaceArea | 312.65 |
| Relative PSA | 0.34272 |
| PolarSurfaceArea | 131.49 |
| Druglikeness | -7.9118 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 5 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (Z)-1-(2-nitrophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine | 2 - (Z)-1-(2-nitrophenyl)-N-[3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazol-7-yl]methanimine
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