1-[(1Z,3E)-1,4-diphenylbuta-1,3-dienyl]benzotriazole
Formula:C22H17N3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(1Z,3E)-1,4-diphenylbuta-1,3-dienyl]benzotriazole is not a drug-like molecule.
| MolName | 1-[(1Z,3E)-1,4-diphenylbuta-1,3-dienyl]benzotriazole |
| MolecularFormula | C22H17N3 |
| Smiles | C(/C=C(/c1ccccc1)\n1nnc2c1cccc2)=C/c1ccccc1 |
| InChI | InChI=1S/C22H17N3/c1-3-10-18(11-4-1)12-9-17-21(19-13-5-2-6-14-19)25-22-16-8-7-15-20(22)23-24-25/h1-17H |
| InChIK | SFZNZAWCMKVRIF-UHFFFAOYSA-N |
| TotalMolweight | 323.398 |
| Molweight | 323.398 |
| MonoisotopicMass | 323.142247 |
| CLogP | 5.2202 |
| CLogS | -6.133 |
| H Acceptors | 3 |
| TotalSurfaceArea | 265.31 |
| Relative PSA | 0.10859 |
| PolarSurfaceArea | 30.71 |
| Druglikeness | -2.6425 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(1Z,3E)-1,4-diphenylbuta-1,3-dienyl]benzotriazole | 2 - 1-[(1Z,3E)-1,4-diphenylbuta-1,3-dienyl]benzotriazole
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off