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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 Weight:
92.057 g/mol
Names and Synonyms:
Triazole Sodium Salt
Common Name
Sodium 1,2,4-triazole-4-ide
Synonym
Triazole sodium salt
Synonym
Sodium 1H-1,2,4-triazolate
Synonym
Sodium 1H-1,2,4-triazolide
Synonym
1,2,4-Triazole sodium salt
Synonym
1H-1,2,4-Triazole, sodium salt
Synonym
1H-1,2,4-Triazole, sodium salt (1:1)
Synonym
Identifiers:
SMILES:
[Na].c1nc[nH]n1
InChI:
InChI=1S/C2H3N3.Na/c1-3-2-5-4-1;/h1-2H,(H,3,4,5);
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.057 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.022466376 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 41.57 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.5761000000000003 | RDKit |
| molecular_mass | 92.06 g/mol | Legacy Database |
| cas-canonical-smile | [Na].N=1N=CNC1 None | Legacy Database |
| cas-inchi | InChI=1S/C2H3N3.Na/c1-3-2-5-4-1;/h1-2H,(H,3,4,5); None | Legacy Database |
| cas-inchi-key | InChIKey=MDUSUFIKBUMDTJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Triazole sodium salt None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.136699999999994 | RDKit |