3-(phenoxymethyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C22H18N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(phenoxymethyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(phenoxymethyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C22H18N4OS |
| Smiles | S=C(NN=C1COc2ccccc2)N1/N=C\c(cc1)ccc1-c1ccccc1 |
| InChI | InChI=1S/C22H18N4OS/c28-22-25-24-21(16-27-20-9-5-2-6-10-20)26(22)23-15-17-11-13-19(14-12-17)18-7-3-1-4-8-18/h1-15H,16H2,(H,25,28) |
| InChIK | NJDHKWHMQVJAJH-UHFFFAOYSA-N |
| TotalMolweight | 386.478 |
| Molweight | 386.478 |
| MonoisotopicMass | 386.120131 |
| CLogP | 4.5544 |
| CLogS | -6.317 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 305.24 |
| Relative PSA | 0.24908 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | 3.1787 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 6 |
| StereoCon |
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1 - 3-(phenoxymethyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(phenoxymethyl)-4-[(Z)-(4-phenylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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