[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate
Formula:C30H23N4O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate is not a drug-like molecule.
| MolName | [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate |
| MolecularFormula | C30H23N4O2F3 |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c(cc1)ccc1OC(c(cccc1)c1-c1ccc(C(F)(F)F)cc1)=O |
| InChI | InChI=1S/C30H23F3N4O2/c31-30(32,33)23-13-11-21(12-14-23)25-6-3-4-7-26(25)29(38)39-24-15-9-20(10-16-24)18-22(19-34)28-36-35-27-8-2-1-5-17-37(27)28/h3-4,6-7,9-16,18H,1-2,5,8,17H2 |
| InChIK | VFKHLXCBVWMENT-UHFFFAOYSA-N |
| TotalMolweight | 528.533 |
| Molweight | 528.533 |
| MonoisotopicMass | 528.17731 |
| CLogP | 6.8495 |
| CLogS | -6.008 |
| H Acceptors | 6 |
| TotalSurfaceArea | 398.19 |
| Relative PSA | 0.16427 |
| PolarSurfaceArea | 80.8 |
| Druglikeness | -13.085 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate | 2 - [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 2-[4-(trifluoromethyl)phenyl]benzoate
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