(E)-3-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
Formula:C16H16N4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-phenyl-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-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile |
| MolecularFormula | C16H16N4 |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c1ccccc1 |
| InChI | InChI=1S/C16H16N4/c17-12-14(11-13-7-3-1-4-8-13)16-19-18-15-9-5-2-6-10-20(15)16/h1,3-4,7-8,11H,2,5-6,9-10H2 |
| InChIK | UHCNYLZSBWGFMC-UHFFFAOYSA-N |
| TotalMolweight | 264.331 |
| Molweight | 264.331 |
| MonoisotopicMass | 264.137496 |
| CLogP | 2.9115 |
| CLogS | -1.674 |
| H Acceptors | 4 |
| TotalSurfaceArea | 221.46 |
| Relative PSA | 0.19132 |
| PolarSurfaceArea | 54.5 |
| Druglikeness | -5.7925 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| 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-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile | 2 - (E)-3-phenyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
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