(2E)-N-(4-chlorophenyl)-2-cyano-2-(2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-ylidene)acetamide
Formula:C16H16N5OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2E)-N-(4-chlorophenyl)-2-cyano-2-(2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-ylidene)acetamide is a drug-like molecule.
| MolName | (2E)-N-(4-chlorophenyl)-2-cyano-2-(2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-ylidene)acetamide |
| MolecularFormula | C16H16N5OCl |
| Smiles | N#C/C(/C(Nc(cc1)ccc1Cl)=O)=C1/N(CCCCC2)C2=NN1 |
| InChI | InChI=1S/C16H16ClN5O/c17-11-5-7-12(8-6-11)19-16(23)13(10-18)15-21-20-14-4-2-1-3-9-22(14)15/h5-8,21H,1-4,9H2,(H,19,23) |
| InChIK | QHUSKPVWMRHMHU-UHFFFAOYSA-N |
| TotalMolweight | 329.79 |
| Molweight | 329.79 |
| MonoisotopicMass | 329.104337 |
| CLogP | 2.8009 |
| CLogS | -5.464 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 249.05 |
| Relative PSA | 0.25931 |
| PolarSurfaceArea | 80.52 |
| Druglikeness | -3.5997 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; twice activated DB |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (2E)-N-(4-chlorophenyl)-2-cyano-2-(2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-ylidene)acetamide | 2 - (2E)-N-(4-chlorophenyl)-2-cyano-2-(2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-ylidene)acetamide
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