2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
Formula:C21H17N7OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide |
| MolecularFormula | C21H17N7OS |
| Smiles | O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C\c1ccncc1 |
| InChI | InChI=1S/C21H17N7OS/c29-19(25-24-14-16-6-10-22-11-7-16)15-30-21-27-26-20(17-8-12-23-13-9-17)28(21)18-4-2-1-3-5-18/h1-14H,15H2,(H,25,29) |
| InChIK | DZJBQXYXVPTDAL-UHFFFAOYSA-N |
| TotalMolweight | 415.48 |
| Molweight | 415.48 |
| MonoisotopicMass | 415.121528 |
| CLogP | 2.53 |
| CLogS | -6.826 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 322 |
| Relative PSA | 0.32376 |
| PolarSurfaceArea | 123.25 |
| Druglikeness | 5.4255 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 2 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 5 |
| StereoCon |
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1 - 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide | 2 - 2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
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