3-(phenoxymethyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C22H18N4O2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(phenoxymethyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(phenoxymethyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C22H18N4O2S |
| Smiles | S=C(NN=C1COc2ccccc2)N1/N=C\c1cc(Oc2ccccc2)ccc1 |
| InChI | InChI=1S/C22H18N4O2S/c29-22-25-24-21(16-27-18-9-3-1-4-10-18)26(22)23-15-17-8-7-13-20(14-17)28-19-11-5-2-6-12-19/h1-15H,16H2,(H,25,29) |
| InChIK | NHWSIQDWKXDWMC-UHFFFAOYSA-N |
| TotalMolweight | 402.477 |
| Molweight | 402.477 |
| MonoisotopicMass | 402.115046 |
| CLogP | 4.2908 |
| CLogS | -6.528 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 315.24 |
| Relative PSA | 0.2729 |
| PolarSurfaceArea | 90.54 |
| Druglikeness | 3.1787 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| StereoCon |
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1 - 3-(phenoxymethyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(phenoxymethyl)-4-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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