(E)-3-[4-(N-phenylanilino)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
Formula:C28H25N5
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(E)-3-[4-(N-phenylanilino)phenyl]-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-[4-(N-phenylanilino)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile |
| MolecularFormula | C28H25N5 |
| Smiles | N#C/C(/c1nnc2n1CCCCC2)=C\c(cc1)ccc1N(c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C28H25N5/c29-21-23(28-31-30-27-14-8-3-9-19-32(27)28)20-22-15-17-26(18-16-22)33(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-2,4-7,10-13,15-18,20H,3,8-9,14,19H2 |
| InChIK | HRZCPPAKVLTRQW-UHFFFAOYSA-N |
| TotalMolweight | 431.542 |
| Molweight | 431.542 |
| MonoisotopicMass | 431.210995 |
| CLogP | 5.5059 |
| CLogS | -5.85 |
| H Acceptors | 5 |
| TotalSurfaceArea | 351.28 |
| Relative PSA | 0.13072 |
| PolarSurfaceArea | 57.74 |
| Druglikeness | -5.7925 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48485 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 10 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[4-(N-phenylanilino)phenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile | 2 - (E)-3-[4-(N-phenylanilino)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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