3-(2-bromophenyl)-4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C13H8N4Br2S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(2-bromophenyl)-4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(2-bromophenyl)-4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C13H8N4Br2S2 |
| Smiles | S=C(NN=C1c(cccc2)c2Br)N1/N=C\c(s1)ccc1Br |
| InChI | InChI=1S/C13H8Br2N4S2/c14-10-4-2-1-3-9(10)12-17-18-13(20)19(12)16-7-8-5-6-11(15)21-8/h1-7H,(H,18,20) |
| InChIK | FUJWOIZUSUQGAO-UHFFFAOYSA-N |
| TotalMolweight | 444.175 |
| Molweight | 444.175 |
| MonoisotopicMass | 441.855708 |
| CLogP | 4.8167 |
| CLogS | -6.146 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 254.92 |
| Relative PSA | 0.33889 |
| PolarSurfaceArea | 100.32 |
| Druglikeness | 1.5632 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - 3-(2-bromophenyl)-4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(2-bromophenyl)-4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
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