4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
Formula:C22H16N4OCl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is not a drug-like molecule.
| MolName | 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C22H16N4OCl2S |
| Smiles | S=C(NN=C1c2ccccc2)N1/N=C\c(cccc1)c1OCc(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C22H16Cl2N4OS/c23-18-11-10-17(19(24)12-18)14-29-20-9-5-4-8-16(20)13-25-28-21(26-27-22(28)30)15-6-2-1-3-7-15/h1-13H,14H2,(H,27,30) |
| InChIK | SYNJDSROOANUFC-UHFFFAOYSA-N |
| TotalMolweight | 455.368 |
| Molweight | 455.368 |
| MonoisotopicMass | 454.042185 |
| CLogP | 5.8551 |
| CLogS | -7.264 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 336.08 |
| Relative PSA | 0.22623 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | 3.229 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
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