4-[(Z)-(4-cyclopentyloxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
Formula:C20H20N4OS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(4-cyclopentyloxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(4-cyclopentyloxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C20H20N4OS |
| Smiles | S=C(NN=C1c2ccccc2)N1/N=C\c(cc1)ccc1OC1CCCC1 |
| InChI | InChI=1S/C20H20N4OS/c26-20-23-22-19(16-6-2-1-3-7-16)24(20)21-14-15-10-12-18(13-11-15)25-17-8-4-5-9-17/h1-3,6-7,10-14,17H,4-5,8-9H2,(H,23,26) |
| InChIK | FDCKMUJQLXVHET-UHFFFAOYSA-N |
| TotalMolweight | 364.472 |
| Molweight | 364.472 |
| MonoisotopicMass | 364.135781 |
| CLogP | 4.4387 |
| CLogS | -5.773 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 285.76 |
| Relative PSA | 0.26606 |
| PolarSurfaceArea | 81.31 |
| Druglikeness | 1.4684 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 6 |
| StereoCon |
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1 - 4-[(Z)-(4-cyclopentyloxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(4-cyclopentyloxyphenyl)methylideneamino]-3-phenyl-1H-1,2,4-triazole-5-thione
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