4-[(Z)-(2-iodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C9H7N4IS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(2-iodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(2-iodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C9H7N4IS |
| Smiles | S=C(NN=C1)N1/N=C\c(cccc1)c1I |
| InChI | InChI=1S/C9H7IN4S/c10-8-4-2-1-3-7(8)5-12-14-6-11-13-9(14)15/h1-6H,(H,13,15) |
| InChIK | SBTOIKKJTUKVMM-UHFFFAOYSA-N |
| TotalMolweight | 330.149 |
| Molweight | 330.149 |
| MonoisotopicMass | 329.943614 |
| CLogP | 2.0856 |
| CLogS | -4.466 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 190.03 |
| Relative PSA | 0.34747 |
| PolarSurfaceArea | 72.08 |
| Druglikeness | 4.2287 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| StereoCon |
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