(E)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
Formula:C20H16N4OCl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-[5-(2,5-dichlorophenyl)furan-2-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile |
| MolecularFormula | C20H16N4OCl2 |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c1ccc(-c(cc(cc2)Cl)c2Cl)o1 |
| InChI | InChI=1S/C20H16Cl2N4O/c21-14-5-7-17(22)16(11-14)18-8-6-15(27-18)10-13(12-23)20-25-24-19-4-2-1-3-9-26(19)20/h5-8,10-11H,1-4,9H2 |
| InChIK | UGQZTWSBOVJQEK-UHFFFAOYSA-N |
| TotalMolweight | 399.28 |
| Molweight | 399.28 |
| MonoisotopicMass | 398.070115 |
| CLogP | 5.0624 |
| CLogS | -4.606 |
| H Acceptors | 5 |
| TotalSurfaceArea | 301.75 |
| Relative PSA | 0.18717 |
| PolarSurfaceArea | 67.64 |
| Druglikeness | -4.91 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[5-(2,5-dichlorophenyl)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-[5-(2,5-dichlorophenyl)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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