4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
Formula:C14H9N5Cl2S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C14H9N5Cl2S |
| Smiles | S=C(NN=C1c2ccncc2)N1N=Cc(c(Cl)ccc1)c1Cl |
| InChI | InChI=1S/C14H9Cl2N5S/c15-11-2-1-3-12(16)10(11)8-18-21-13(19-20-14(21)22)9-4-6-17-7-5-9/h1-8H,(H,20,22) |
| InChIK | BKXXYQUKLREXKH-UHFFFAOYSA-N |
| TotalMolweight | 350.232 |
| Molweight | 350.232 |
| MonoisotopicMass | 348.995569 |
| CLogP | 3.5061 |
| CLogS | -5.128 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 251.32 |
| Relative PSA | 0.30638 |
| PolarSurfaceArea | 84.97 |
| Druglikeness | 3.6145 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 5 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
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