(3Z)-N-(4-bromoanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
Formula:C15H15N6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(3Z)-N-(4-bromoanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide is a drug-like molecule.
| MolName | (3Z)-N-(4-bromoanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide |
| MolecularFormula | C15H15N6Br |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=N/Nc(cc1)ccc1Br |
| InChI | InChI=1S/C15H15BrN6/c16-11-5-7-12(8-6-11)18-19-13(10-17)15-21-20-14-4-2-1-3-9-22(14)15/h5-8,18H,1-4,9H2 |
| InChIK | HYBZFXVYFOZAGM-UHFFFAOYSA-N |
| TotalMolweight | 359.23 |
| Molweight | 359.23 |
| MonoisotopicMass | 358.054155 |
| CLogP | 4.3285 |
| CLogS | -2.536 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 249.81 |
| Relative PSA | 0.26156 |
| PolarSurfaceArea | 78.89 |
| Druglikeness | -7.3169 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (3Z)-N-(4-bromoanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide | 2 - (3Z)-N-(4-bromoanilino)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboximidoyl cyanide
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