(E)-3-(furan-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
Formula:C14H14N4O
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(E)-3-(furan-2-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-(furan-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile |
| MolecularFormula | C14H14N4O |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c1ccco1 |
| InChI | InChI=1S/C14H14N4O/c15-10-11(9-12-5-4-8-19-12)14-17-16-13-6-2-1-3-7-18(13)14/h4-5,8-9H,1-3,6-7H2 |
| InChIK | TZGQFNXDVTZXEN-UHFFFAOYSA-N |
| TotalMolweight | 254.292 |
| Molweight | 254.292 |
| MonoisotopicMass | 254.116761 |
| CLogP | 2.1002 |
| CLogS | -1.356 |
| H Acceptors | 5 |
| TotalSurfaceArea | 211.15 |
| Relative PSA | 0.26749 |
| PolarSurfaceArea | 67.64 |
| Druglikeness | -6.1683 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (E)-3-(furan-2-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile | 2 - (E)-3-(furan-2-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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