4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Formula:C14H11N4OBrS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C14H11N4OBrS2 |
| Smiles | S=C(NN=C1COc2ccccc2)N1/N=C\c(s1)ccc1Br |
| InChI | InChI=1S/C14H11BrN4OS2/c15-12-7-6-11(22-12)8-16-19-13(17-18-14(19)21)9-20-10-4-2-1-3-5-10/h1-8H,9H2,(H,18,21) |
| InChIK | CWIZBFKPIGMFOD-UHFFFAOYSA-N |
| TotalMolweight | 395.304 |
| Molweight | 395.304 |
| MonoisotopicMass | 393.955762 |
| CLogP | 3.6917 |
| CLogS | -5.092 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 260.05 |
| Relative PSA | 0.37066 |
| PolarSurfaceArea | 109.55 |
| Druglikeness | 1.2607 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - 4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
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