3-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-carboxylic acid
Formula:C8H6N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-carboxylic acid is a drug-like molecule.
| MolName | 3-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-carboxylic acid |
| MolecularFormula | C8H6N4O3 |
| Smiles | OC(c1nc(/N=C\c2ccco2)n[nH]1)=O |
| InChI | InChI=1S/C8H6N4O3/c13-7(14)6-10-8(12-11-6)9-4-5-2-1-3-15-5/h1-4H,(H,13,14)(H,10,11,12) |
| InChIK | NDTVTDCPWSNZJY-UHFFFAOYSA-N |
| TotalMolweight | 206.161 |
| Molweight | 206.161 |
| MonoisotopicMass | 206.043991 |
| CLogP | -0.2639 |
| CLogS | -1.358 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 158.66 |
| Relative PSA | 0.55269 |
| PolarSurfaceArea | 104.37 |
| Druglikeness | 3.087 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 10 |
| Sp3Atoms | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-carboxylic acid | 2 - 3-[(Z)-furan-2-ylmethylideneamino]-1H-1,2,4-triazole-5-carboxylic acid
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