1-[(E)-3-pyridin-3-ylprop-2-enyl]benzotriazole
Formula:C14H12N4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-3-pyridin-3-ylprop-2-enyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(E)-3-pyridin-3-ylprop-2-enyl]benzotriazole |
| MolecularFormula | C14H12N4 |
| Smiles | C(/C=C/c1cccnc1)n1nnc2c1cccc2 |
| InChI | InChI=1S/C14H12N4/c1-2-8-14-13(7-1)16-17-18(14)10-4-6-12-5-3-9-15-11-12/h1-9,11H,10H2 |
| InChIK | PLHMVCPUHFDDFK-UHFFFAOYSA-N |
| TotalMolweight | 236.277 |
| Molweight | 236.277 |
| MonoisotopicMass | 236.106196 |
| CLogP | 1.835 |
| CLogS | -2.518 |
| H Acceptors | 4 |
| TotalSurfaceArea | 193.36 |
| Relative PSA | 0.20573 |
| PolarSurfaceArea | 43.6 |
| Druglikeness | -2.7551 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 4 |
| StereoCon |
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