3-cyclohexyl-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
Formula:C17H20N4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-cyclohexyl-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-cyclohexyl-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C17H20N4S |
| Smiles | S=C(NN=C1C2CCCCC2)N1/N=C\C=C\c1ccccc1 |
| InChI | InChI=1S/C17H20N4S/c22-17-20-19-16(15-11-5-2-6-12-15)21(17)18-13-7-10-14-8-3-1-4-9-14/h1,3-4,7-10,13,15H,2,5-6,11-12H2,(H,20,22) |
| InChIK | VCVALGNZBFXITM-UHFFFAOYSA-N |
| TotalMolweight | 312.44 |
| Molweight | 312.44 |
| MonoisotopicMass | 312.140866 |
| CLogP | 3.2389 |
| CLogS | -4.899 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 256.26 |
| Relative PSA | 0.25767 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | -1.1807 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 3-cyclohexyl-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione | 2 - 3-cyclohexyl-4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
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