(Z)-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
Formula:C6H6N4O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(Z)-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid is a drug-like molecule.
| MolName | (Z)-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid |
| MolecularFormula | C6H6N4O3 |
| Smiles | OC(/C=C\C(Nc1ncn[nH]1)=O)=O |
| InChI | InChI=1S/C6H6N4O3/c11-4(1-2-5(12)13)9-6-7-3-8-10-6/h1-3H,(H,12,13)(H2,7,8,9,10,11) |
| InChIK | RJXGFRWICKNRQD-UHFFFAOYSA-N |
| TotalMolweight | 182.139 |
| Molweight | 182.139 |
| MonoisotopicMass | 182.043991 |
| CLogP | -1.117 |
| CLogS | -0.966 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 140.16 |
| Relative PSA | 0.61765 |
| PolarSurfaceArea | 107.97 |
| Druglikeness | 3.3313 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (Z)-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid | 2 - (Z)-4-oxo-4-(1H-1,2,4-triazol-5-ylamino)but-2-enoic acid
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