1-[(Z)-[[2-[(4,5-diphenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
Formula:C27H21N5O2S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(Z)-[[2-[(4,5-diphenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate is a drug-like molecule.
| MolName | 1-[(Z)-[[2-[(4,5-diphenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate |
| MolecularFormula | C27H21N5O2S |
| Smiles | [O-]c1c(/C=N\NC(CSc2n[nH]c(-c3ccccc3)[n+]2-c2ccccc2)=O)c2ccccc2cc1 |
| InChI | InChI=1S/C27H21N5O2S/c33-24-16-15-19-9-7-8-14-22(19)23(24)17-28-29-25(34)18-35-27-31-30-26(20-10-3-1-4-11-20)32(27)21-12-5-2-6-13-21/h1-17H,18H2,(H2,28,29,33,34) |
| InChIK | KQMOZLXGJVPPSS-UHFFFAOYSA-N |
| TotalMolweight | 479.563 |
| Molweight | 479.563 |
| MonoisotopicMass | 479.141595 |
| CLogP | 3.0014 |
| CLogS | -9.726 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 365.52 |
| Relative PSA | 0.26127 |
| PolarSurfaceArea | 122.38 |
| Druglikeness | 4.4507 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | tert. immonium; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.51429 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(Z)-[[2-[(4,5-diphenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate | 2 - 1-[(Z)-[[2-[(4,5-diphenyl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]naphthalen-2-olate
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