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3-Mercapto-1,2,4-Triazole
CAS: 3179-31-5 | C2H3N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3179-31-5
Molecular Formula:
C2H3N3S
Molecular Weight:
101.134 g/mol
Names and Synonyms:
3-Mercapto-1,2,4-Triazole
2,4-Dihydro-[1,2,4]triazole-3-thione
1,2-Dihydro-1,2,4-triazole-3-thione
1,2,4-1H-Triazole-3-thiol
1H-1,2,4-Triazole-5(4H)-thione
(4H)-1,2,4-Triazole-2-thiol
2H-1,2,4-Triazole-3-thiol
1H-1,2,4-Triazole-5-thiol
NSC 97089
3-Mercapto-1H-1,2,4-triazole
3-MT
1,2,4-triazole-3(5)-thiol
3-Mercapto-s-triazole
2-Mercapto-1,3,5-triazole
3-Mercapto-4H-1,2,4-triazole
3(5)-Mercapto-1,2,4-triazole
2-Mercapto-1,3,4-triazole
1H-1,2,4-Triazole-3-thiol
1,2,4-Triazole-5-thiol
1,3,4-Triazole-2-thiol
3-Mercapto-1,2,4-triazole
ENT 61291
5-Mercapto-1,3,4-triazole
1,2,4-Triazole-3-thiol
4H-1,2,4-Triazole-3-thiol
1,2-Dihydro-3H-1,2,4-triazole-3-thione
Δ2-1,2,4-Triazoline-5-thione
s-Triazole-3-thiol
3H-1,2,4-Triazole-3-thione, 1,2-dihydro-
Identifiers:
SMILES:
Sc1nc[nH]n1
InChI:
InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 101.13 g/mol | Legacy Database |
| cas-canonical-smile | S=C1NN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=AFBBKYQYNPNMAT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 216 °C @ Solvent: Water None | Legacy Database |
| cas-name | 3-Mercapto-1,2,4-triazole None | Legacy Database |
| LogP | 0.09340000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.134 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.00476809599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.6347 | RDKit |
