4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
Formula:C12H8N5BrS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C12H8N5BrS2 |
| Smiles | S=C(NN=C1c2cnccc2)N1/N=C\c(s1)ccc1Br |
| InChI | InChI=1S/C12H8BrN5S2/c13-10-4-3-9(20-10)7-15-18-11(16-17-12(18)19)8-2-1-5-14-6-8/h1-7H,(H,17,19) |
| InChIK | NFFANRPUQGNVSX-UHFFFAOYSA-N |
| TotalMolweight | 366.267 |
| Molweight | 366.267 |
| MonoisotopicMass | 364.940446 |
| CLogP | 3.0906 |
| CLogS | -4.517 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 235.05 |
| Relative PSA | 0.41421 |
| PolarSurfaceArea | 113.21 |
| Druglikeness | 1.5632 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
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