(E)-3-[1-(4-chlorophenyl)triazol-4-yl]-1-phenylprop-2-en-1-one
Formula:C17H12N3OCl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[1-(4-chlorophenyl)triazol-4-yl]-1-phenylprop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-[1-(4-chlorophenyl)triazol-4-yl]-1-phenylprop-2-en-1-one |
| MolecularFormula | C17H12N3OCl |
| Smiles | O=C(/C=C/c1cn(-c(cc2)ccc2Cl)nn1)c1ccccc1 |
| InChI | InChI=1S/C17H12ClN3O/c18-14-6-9-16(10-7-14)21-12-15(19-20-21)8-11-17(22)13-4-2-1-3-5-13/h1-12H |
| InChIK | IQXKRPDAFCIQJU-UHFFFAOYSA-N |
| TotalMolweight | 309.755 |
| Molweight | 309.755 |
| MonoisotopicMass | 309.066889 |
| CLogP | 2.7782 |
| CLogS | -4.324 |
| H Acceptors | 4 |
| TotalSurfaceArea | 239.17 |
| Relative PSA | 0.17498 |
| PolarSurfaceArea | 47.78 |
| Druglikeness | -1.9248 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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