[4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate
Formula:C15H12N4O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [4-[(Z)-1,2,4-triazol-4-yliminomethyl]phenyl] benzenesulfonate |
| MolecularFormula | C15H12N4O3S |
| Smiles | O=S(c1ccccc1)(Oc1ccc(/C=N\n2cnnc2)cc1)=O |
| InChI | InChI=1S/C15H12N4O3S/c20-23(21,15-4-2-1-3-5-15)22-14-8-6-13(7-9-14)10-18-19-11-16-17-12-19/h1-12H |
| InChIK | IXMVVCRMGONRQJ-UHFFFAOYSA-N |
| TotalMolweight | 328.351 |
| Molweight | 328.351 |
| MonoisotopicMass | 328.063011 |
| CLogP | 2.1072 |
| CLogS | -5.084 |
| H Acceptors | 7 |
| TotalSurfaceArea | 242.84 |
| Relative PSA | 0.32491 |
| PolarSurfaceArea | 94.82 |
| Druglikeness | -2.059 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 7 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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