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6-[[6-(1-Methyl-1H-Pyrazol-4-Yl)-1,2,4-Triazolo[4,3-B]Pyridazin-3-Yl]Thio]Quinoline
CAS: 1022150-57-7 | C18H13N7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1022150-57-7
Molecular Formula:
C18H13N7S
Molecular Mass:
359.42 g/mol
Names and Synonyms:
6-[[6-(1-Methyl-1H-Pyrazol-4-Yl)-1,2,4-Triazolo[4,3-B]Pyridazin-3-Yl]Thio]Quinoline
Quinoline, 6-[[6-(1-methyl-1H-pyrazol-4-yl)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]thio]-
6-[[6-(1-Methyl-1H-pyrazol-4-yl)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]thio]quinoline
SGX 523
Identifiers:
SMILES:
Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChI:
InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 359.42 g/mol | CAS Common Chemistry |
| 359.41800000000006 g/mol | RDKit | |
| 359.0953144160001 g/mol | RDKit | |
| Canonical SMILES | N=1N=C2C=CC(=NN2C1SC=3C=CC4=NC=CC=C4C3)C=5C=NN(C5)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BCZUAADEACICHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-[[6-(1-Methyl-1H-pyrazol-4-yl)-1,2,4-triazolo[4,3-b]pyridazin-3-yl]thio]quinoline | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 73.79 Ų | RDKit |
| LogP | 3.2242000000000006 | RDKit |
| Molar Refractivity | 98.85000000000002 | RDKit |
