1-[(E)-3-thiophen-2-ylprop-2-enyl]benzotriazole
Formula:C13H11N3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-3-thiophen-2-ylprop-2-enyl]benzotriazole is a drug-like molecule.
| MolName | 1-[(E)-3-thiophen-2-ylprop-2-enyl]benzotriazole |
| MolecularFormula | C13H11N3S |
| Smiles | C(/C=C/c1cccs1)n1nnc2c1cccc2 |
| InChI | InChI=1S/C13H11N3S/c1-2-8-13-12(7-1)14-15-16(13)9-3-5-11-6-4-10-17-11/h1-8,10H,9H2 |
| InChIK | LZMCJJJIAYUIJU-UHFFFAOYSA-N |
| TotalMolweight | 241.317 |
| Molweight | 241.317 |
| MonoisotopicMass | 241.067367 |
| CLogP | 2.7025 |
| CLogS | -3.323 |
| H Acceptors | 3 |
| TotalSurfaceArea | 190.54 |
| Relative PSA | 0.25806 |
| PolarSurfaceArea | 58.95 |
| Druglikeness | -0.85027 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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