4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
Formula:C23H17N5O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid |
| MolecularFormula | C23H17N5O3 |
| Smiles | OC(c1ccc(/C=N\NC(c(nc2-c3ccccc3)nn2-c2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C23H17N5O3/c29-22(26-24-15-16-11-13-18(14-12-16)23(30)31)20-25-21(17-7-3-1-4-8-17)28(27-20)19-9-5-2-6-10-19/h1-15H,(H,26,29)(H,30,31) |
| InChIK | BWEDFIQDCKKNNE-UHFFFAOYSA-N |
| TotalMolweight | 411.42 |
| Molweight | 411.42 |
| MonoisotopicMass | 411.13314 |
| CLogP | 3.2643 |
| CLogS | -5.275 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 317.33 |
| Relative PSA | 0.28664 |
| PolarSurfaceArea | 109.47 |
| Druglikeness | 6.3203 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 1 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid | 2 - 4-[(Z)-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)hydrazinylidene]methyl]benzoic acid
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