4-[(Z)-(2-bromophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
Formula:C14H10N5BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
4-[(Z)-(2-bromophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione is a drug-like molecule.
| MolName | 4-[(Z)-(2-bromophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione |
| MolecularFormula | C14H10N5BrS |
| Smiles | S=C(NN=C1c2cnccc2)N1/N=C\c(cccc1)c1Br |
| InChI | InChI=1S/C14H10BrN5S/c15-12-6-2-1-4-10(12)9-17-20-13(18-19-14(20)21)11-5-3-7-16-8-11/h1-9H,(H,19,21) |
| InChIK | HKYQWBJOTSXWIV-UHFFFAOYSA-N |
| TotalMolweight | 360.238 |
| Molweight | 360.238 |
| MonoisotopicMass | 358.984026 |
| CLogP | 3.0193 |
| CLogS | -4.49 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 239.11 |
| Relative PSA | 0.32203 |
| PolarSurfaceArea | 84.97 |
| Druglikeness | 1.8015 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 4-[(Z)-(2-bromophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione | 2 - 4-[(Z)-(2-bromophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
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