2-[2-[(Z)-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
Formula:C25H21N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(Z)-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[2-[(Z)-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C25H21N5O4S |
| Smiles | OC(COc1c(/C=N\NC(CSc2nnc(-c3ccccc3)n2-c2ccccc2)=O)cccc1)=O |
| InChI | InChI=1S/C25H21N5O4S/c31-22(27-26-15-19-11-7-8-14-21(19)34-16-23(32)33)17-35-25-29-28-24(18-9-3-1-4-10-18)30(25)20-12-5-2-6-13-20/h1-15H,16-17H2,(H,27,31)(H,32,33) |
| InChIK | GOQNNQMJCNFWRK-UHFFFAOYSA-N |
| TotalMolweight | 487.539 |
| Molweight | 487.539 |
| MonoisotopicMass | 487.131425 |
| CLogP | 3.5918 |
| CLogS | -8.209 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 372.34 |
| Relative PSA | 0.31812 |
| PolarSurfaceArea | 144 |
| Druglikeness | 5.3396 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 10 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(Z)-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid | 2 - 2-[2-[(Z)-[[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
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