(E)-3-(4-bromophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
Formula:C16H15N4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(E)-3-(4-bromophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-(4-bromophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile |
| MolecularFormula | C16H15N4Br |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C16H15BrN4/c17-14-7-5-12(6-8-14)10-13(11-18)16-20-19-15-4-2-1-3-9-21(15)16/h5-8,10H,1-4,9H2 |
| InChIK | XSOKIAHIMRLVMX-UHFFFAOYSA-N |
| TotalMolweight | 343.227 |
| Molweight | 343.227 |
| MonoisotopicMass | 342.048007 |
| CLogP | 3.6367 |
| CLogS | -2.508 |
| H Acceptors | 4 |
| TotalSurfaceArea | 240.09 |
| Relative PSA | 0.17648 |
| PolarSurfaceArea | 54.5 |
| Druglikeness | -7.5825 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (E)-3-(4-bromophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile | 2 - (E)-3-(4-bromophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
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