N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]pyridine-4-carboxamide
Formula:C15H11N7O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]pyridine-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]pyridine-4-carboxamide |
| MolecularFormula | C15H11N7O3S |
| Smiles | [O-][N+](c(cc(/C=N\NC(c1ccncc1)=O)cc1)c1Sc1ncn[nH]1)=O |
| InChI | InChI=1S/C15H11N7O3S/c23-14(11-3-5-16-6-4-11)20-18-8-10-1-2-13(12(7-10)22(24)25)26-15-17-9-19-21-15/h1-9H,(H,20,23)(H,17,19,21) |
| InChIK | WRGIGOOLADKLJM-UHFFFAOYSA-N |
| TotalMolweight | 369.364 |
| Molweight | 369.364 |
| MonoisotopicMass | 369.064408 |
| CLogP | 1.1122 |
| CLogS | -3.891 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 273.76 |
| Relative PSA | 0.47786 |
| PolarSurfaceArea | 167.04 |
| Druglikeness | -0.080066 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]pyridine-4-carboxamide | 2 - N-[(Z)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]pyridine-4-carboxamide
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