N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Formula:C20H15N7O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is a drug-like molecule.
| MolName | N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide |
| MolecularFormula | C20H15N7O3S2 |
| Smiles | [O-][N+](c1ccc(/C=N\NC(CSc2nnc(-c3ccncc3)n2-c2ccccc2)=O)s1)=O |
| InChI | InChI=1S/C20H15N7O3S2/c28-17(23-22-12-16-6-7-18(32-16)27(29)30)13-31-20-25-24-19(14-8-10-21-11-9-14)26(20)15-4-2-1-3-5-15/h1-12H,13H2,(H,23,28) |
| InChIK | IJBDHSGQRUCIQZ-UHFFFAOYSA-N |
| TotalMolweight | 465.517 |
| Molweight | 465.517 |
| MonoisotopicMass | 465.067778 |
| CLogP | 2.6655 |
| CLogS | -8.241 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 342.85 |
| Relative PSA | 0.42018 |
| PolarSurfaceArea | 184.42 |
| Druglikeness | 1.2344 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide | 2 - N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
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