2-[(Z)-2-(2-bromophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole
Formula:C24H21N4BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-2-(2-bromophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole is not a drug-like molecule.
| MolName | 2-[(Z)-2-(2-bromophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole |
| MolecularFormula | C24H21N4BrS |
| Smiles | Brc1c(/C=C(/c2nnc3n2CCCCC3)\c2nc(-c3ccccc3)cs2)cccc1 |
| InChI | InChI=1S/C24H21BrN4S/c25-20-12-7-6-11-18(20)15-19(23-28-27-22-13-5-2-8-14-29(22)23)24-26-21(16-30-24)17-9-3-1-4-10-17/h1,3-4,6-7,9-12,15-16H,2,5,8,13-14H2 |
| InChIK | HFHFXISCUZCCFW-UHFFFAOYSA-N |
| TotalMolweight | 477.429 |
| Molweight | 477.429 |
| MonoisotopicMass | 476.067027 |
| CLogP | 5.2997 |
| CLogS | -4.644 |
| H Acceptors | 4 |
| TotalSurfaceArea | 332.6 |
| Relative PSA | 0.18082 |
| PolarSurfaceArea | 71.84 |
| Druglikeness | -1.3009 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(Z)-2-(2-bromophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole | 2 - 2-[(Z)-2-(2-bromophenyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-4-phenyl-1,3-thiazole
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