3-(furan-2-yl)-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Formula:C13H9N5O3S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
3-(furan-2-yl)-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 3-(furan-2-yl)-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C13H9N5O3S |
| Smiles | [O-][N+](c1c(/C=N\N(C(c2ccco2)=NN2)C2=S)cccc1)=O |
| InChI | InChI=1S/C13H9N5O3S/c19-18(20)10-5-2-1-4-9(10)8-14-17-12(15-16-13(17)22)11-6-3-7-21-11/h1-8H,(H,16,22) |
| InChIK | XUDLIWKBFUXJLH-UHFFFAOYSA-N |
| TotalMolweight | 315.312 |
| Molweight | 315.312 |
| MonoisotopicMass | 315.04261 |
| CLogP | 1.5621 |
| CLogS | -4.593 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 235.08 |
| Relative PSA | 0.47031 |
| PolarSurfaceArea | 131.04 |
| Druglikeness | -1.5781 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-(furan-2-yl)-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione | 2 - 3-(furan-2-yl)-4-[(Z)-(2-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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