3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
Formula:C22H16N3F3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is not a drug-like molecule.
| MolName | 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole |
| MolecularFormula | C22H16N3F3S2 |
| Smiles | FC(c1cccc(-n2c(SC/C=C/c3ccccc3)nnc2-c2cccs2)c1)(F)F |
| InChI | InChI=1S/C22H16F3N3S2/c23-22(24,25)17-10-4-11-18(15-17)28-20(19-12-6-13-29-19)26-27-21(28)30-14-5-9-16-7-2-1-3-8-16/h1-13,15H,14H2 |
| InChIK | RFCLUSKAWKCUJV-UHFFFAOYSA-N |
| TotalMolweight | 443.516 |
| Molweight | 443.516 |
| MonoisotopicMass | 443.073771 |
| CLogP | 6.396 |
| CLogS | -9.088 |
| H Acceptors | 3 |
| TotalSurfaceArea | 322.41 |
| Relative PSA | 0.20676 |
| PolarSurfaceArea | 84.25 |
| Druglikeness | -3.3406 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole | 2 - 3-[(E)-3-phenylprop-2-enyl]sulfanyl-5-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
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