1-[(E)-4-phenyl-1-phenylsulfanylbut-3-enyl]benzotriazole
Formula:C22H19N3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-4-phenyl-1-phenylsulfanylbut-3-enyl]benzotriazole is not a drug-like molecule.
| MolName | 1-[(E)-4-phenyl-1-phenylsulfanylbut-3-enyl]benzotriazole |
| MolecularFormula | C22H19N3S |
| Smiles | C(C(n1nnc2c1cccc2)Sc1ccccc1)/C=C/c1ccccc1 |
| InChI | InChI=1S/C22H19N3S/c1-3-10-18(11-4-1)12-9-17-22(26-19-13-5-2-6-14-19)25-21-16-8-7-15-20(21)23-24-25/h1-16,22H,17H2/t22-/m0/s1 |
| InChIK | YLWPEGQHCVTIBX-QFIPXVFZSA-N |
| TotalMolweight | 357.48 |
| Molweight | 357.48 |
| MonoisotopicMass | 357.129967 |
| CLogP | 5.8512 |
| CLogS | -5.527 |
| H Acceptors | 3 |
| TotalSurfaceArea | 284.35 |
| Relative PSA | 0.16283 |
| PolarSurfaceArea | 56.01 |
| Druglikeness | -3.2363 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
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