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5H-Pyrazolo[1,2-A][1,2,4]Triazol-4-Ium, 6,7-Dihydro-6-Mercapto-, Chloride (1:1)
CAS: 153851-71-9 | C5H8ClN3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
153851-71-9
Molecular Formula:
C5H8ClN3S
Molecular Mass:
177.66 g/mol
Names and Synonyms:
5H-Pyrazolo[1,2-A][1,2,4]Triazol-4-Ium, 6,7-Dihydro-6-Mercapto-, Chloride (1:1)
5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6,7-dihydro-6-mercapto-, chloride (1:1)
5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6,7-dihydro-6-mercapto-, chloride
Identifiers:
SMILES:
Cl.[S-]C1Cn2cnc[n+]2C1
InChI:
InChI=1S/C5H7N3S.ClH/c9-5-1-7-3-6-4-8(7)2-5;/h3-5H,1-2H2;1H
Key Properties
Melting Point
127-128 °C (decomp)
CAS Common Chemistry
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 | 177.66 g/mol | CAS Common Chemistry |
| 177.012745936 g/mol | RDKit | |
| Canonical SMILES | [Cl-].SC1CN2C=NC=[N+]2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N3S.ClH/c9-5-1-7-3-6-4-8(7)2-5;/h3-5H,1-2H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HPBXUFOSZBCEIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C (decomp) | CAS Common Chemistry |
| Name | 5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6,7-dihydro-6-mercapto-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 21.7 Ų | RDKit |
| LogP | -0.47850000000000015 | RDKit |
| Molar Refractivity | 40.82300000000002 | RDKit |
