2-[2-[(Z)-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
Formula:C16H13N5O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
2-[2-[(Z)-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(Z)-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid |
| MolecularFormula | C16H13N5O3S |
| Smiles | OC(COc1c(/C=N\N(C(c2ncccc2)=NN2)C2=S)cccc1)=O |
| InChI | InChI=1S/C16H13N5O3S/c22-14(23)10-24-13-7-2-1-5-11(13)9-18-21-15(19-20-16(21)25)12-6-3-4-8-17-12/h1-9H,10H2,(H,20,25)(H,22,23) |
| InChIK | BLPVBRVTXKRYOL-UHFFFAOYSA-N |
| TotalMolweight | 355.377 |
| Molweight | 355.377 |
| MonoisotopicMass | 355.07391 |
| CLogP | 1.4081 |
| CLogS | -3.473 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 268.34 |
| Relative PSA | 0.42163 |
| PolarSurfaceArea | 131.5 |
| Druglikeness | 3.5718 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid | 2 - 2-[2-[(Z)-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
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