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Molecule
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
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Basic Information
- CAS Registry Number
- 153851-71-9
- Molecular Formula
- C5H8ClN3S
- Molecular Mass
- 177.66 g/mol
Identifiers
CAS Registry Number
153851-71-9
SMILES
Cl.[S-]C1Cn2cnc[n+]2C1
InChI Key
HPBXUFOSZBCEIQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7N3S.ClH/c9-5-1-7-3-6-4-8(7)2-5;/h3-5H,1-2H2;1H
Names and Synonyms
- 5H-Pyrazolo[1,2-A][1,2,4]Triazol-4-Ium, 6,7-Dihydro-6-Mercapto-, Chloride (1:1) Synonym
- 5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6,7-dihydro-6-mercapto-, chloride (1:1) Synonym
- 5H-Pyrazolo[1,2-a][1,2,4]triazol-4-ium, 6,7-dihydro-6-mercapto-, chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.66 g/mol | CAS Common Chemistry |
| 178.658 g/mol | chempirical lib | |
| 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 |
| 2 | 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 |
| -0.4785 | RDKit | |
| Molar Refractivity | 40.82300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 177.012745936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 177.66 g/mol. Edit any field — others recompute live.
