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Molecule
Triazole Sodium Salt
CAS: 41253-21-8 · C2H3N3Na
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 41253-21-8
- Molecular Formula
- C2H3N3Na
- Molecular Mass
- 92.06 g/mol
Identifiers
CAS Registry Number
41253-21-8
SMILES
[Na].c1nc[nH]n1
InChI Key
MDUSUFIKBUMDTJ-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N3.Na/c1-3-2-5-4-1;/h1-2H,(H,3,4,5);
Names and Synonyms
- Triazole Sodium Salt Common Name
- 1H-1,2,4-Triazole, sodium salt (1:1) Synonym
- 1H-1,2,4-Triazole, sodium salt Synonym
- 1,2,4-Triazole sodium salt Synonym
- Sodium 1H-1,2,4-triazolide Synonym
- Sodium 1H-1,2,4-triazolate Synonym
- Triazole sodium salt Synonym
- Sodium 1,2,4-triazole-4-ide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.06 g/mol | CAS Common Chemistry |
| 92.057 g/mol | RDKit | |
| 94.073 g/mol | chempirical lib | |
| Canonical SMILES | [Na].N=1N=CNC1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H3N3.Na/c1-3-2-5-4-1;/h1-2H,(H,3,4,5); | CAS Common Chemistry |
| InChI Key | InChIKey=MDUSUFIKBUMDTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Triazole sodium salt | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | -0.5761000000000003 | RDKit |
| -0.5761 | RDKit | |
| Molar Refractivity | 22.136699999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 92.022466376 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 92.06 g/mol. Edit any field — others recompute live.
