2-[2-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
Formula:C22H17N4O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-[2-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate is a drug-like molecule.
| MolName | 2-[2-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate |
| MolecularFormula | C22H17N4O3S |
| Smiles | [O-]C(COc1c(/C=N\N(C(Cc2cccc3ccccc23)=NN2)C2=S)cccc1)=O |
| InChI | InChI=1S/C22H18N4O3S/c27-21(28)14-29-19-11-4-2-7-17(19)13-23-26-20(24-25-22(26)30)12-16-9-5-8-15-6-1-3-10-18(15)16/h1-11,13H,12,14H2,(H,25,30)(H,27,28)/p-1 |
| InChIK | SMVNLBPWJNKXHL-UHFFFAOYSA-M |
| TotalMolweight | 417.468 |
| Molweight | 417.468 |
| MonoisotopicMass | 417.102136 |
| CLogP | 1.4968 |
| CLogS | -5.815 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 319.12 |
| Relative PSA | 0.32386 |
| PolarSurfaceArea | 121.44 |
| Druglikeness | 3.6809 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 5 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate | 2 - 2-[2-[(Z)-[3-(naphthalen-1-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetate
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