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1H-1,2,3-Triazole-5-Thiol, Sodium Salt (1:1)
CAS: 59032-27-8 | C2H3N3NaS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59032-27-8
Molecular Formula:
C2H3N3NaS
Molecular Mass:
124.12 g/mol
Names and Synonyms:
1H-1,2,3-Triazole-5-Thiol, Sodium Salt (1:1)
1H-1,2,3-Triazole-5-thiol, sodium salt (1:1)
1H-1,2,3-Triazole-4-thiol, monosodium salt
1H-1,2,3-Triazole-4-thiol sodium salt
5-Mercapto-1H-1,2,3-triazole sodium salt
4-Mercapto-1,2,3-triazole sodium salt
Sodium 1H-1,2,3-triazole-4-thiolate
Sodium 1H-1,2,3-triazol-5-ylsulfanide
Identifiers:
SMILES:
Sc1cnn[nH]1.[Na]
InChI:
InChI=1S/C2H3N3S.Na/c6-2-1-3-5-4-2;/h1H,(H2,3,4,5,6);
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 | 124.12 g/mol | CAS Common Chemistry |
| 124.124 g/mol | RDKit | |
| 123.994537376 g/mol | RDKit | |
| Canonical SMILES | [Na].SC1=CN=NN1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H3N3S.Na/c6-2-1-3-5-4-2;/h1H,(H2,3,4,5,6); | CAS Common Chemistry |
| InChI Key | InChIKey=LWBZAWFABLYPDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-1,2,3-Triazole-5-thiol, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | -0.28740000000000004 | RDKit |
| Molar Refractivity | 29.388699999999996 | RDKit |
