(E)-3-pyridin-3-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
Formula:C15H15N5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-pyridin-3-yl-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-pyridin-3-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile |
| MolecularFormula | C15H15N5 |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c1cnccc1 |
| InChI | InChI=1S/C15H15N5/c16-10-13(9-12-5-4-7-17-11-12)15-19-18-14-6-2-1-3-8-20(14)15/h4-5,7,9,11H,1-3,6,8H2 |
| InChIK | WHPPVTGSIPBRKB-UHFFFAOYSA-N |
| TotalMolweight | 265.319 |
| Molweight | 265.319 |
| MonoisotopicMass | 265.132745 |
| CLogP | 1.9106 |
| CLogS | -0.879 |
| H Acceptors | 5 |
| TotalSurfaceArea | 220.22 |
| Relative PSA | 0.24221 |
| PolarSurfaceArea | 67.39 |
| Druglikeness | -5.7925 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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1 - (E)-3-pyridin-3-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile | 2 - (E)-3-pyridin-3-yl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
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