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4-Methyl-4H-1,2,4-Triazole-3-Thiol
CAS: 24854-43-1 | C3H5N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24854-43-1
Molecular Formula:
C3H5N3S
Molecular Mass:
115.16 g/mol
Names and Synonyms:
4-Methyl-4H-1,2,4-Triazole-3-Thiol
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-
Δ2-1,2,4-Triazoline-5-thione, 4-methyl-
4H-1,2,4-Triazole-3-thiol, 4-methyl-
2,4-Dihydro-4-methyl-3H-1,2,4-triazole-3-thione
2-Mercapto-1-methyl-1,3,4-triazole
4-Methyl-4H-1,2,4-triazole-3-thiol
3-Mercapto-4-methyl-1,2,4-triazole
3-Mercapto-4-methyl-4H-1,2,4-triazole
4-Methyl-3-mercapto-1,2,4-triazole
4-Methyl-1,2,4-triazole-3-thiol
4-Methyl-3-mercapto-4H-1,2,4-triazole
1-Methyl-2-mercapto-1H-1,3,4-triazole
2-Mercapto-1-methyl-1H-[1,3,4]triazole
4-Methyl-1,2,4-triazolethione
Identifiers:
SMILES:
Cn1cnnc1S
InChI:
InChI=1S/C3H5N3S/c1-6-2-4-5-3(6)7/h2H,1H3,(H,5,7)
Key Properties
Melting Point
163-165 °C
CAS Common Chemistry
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 | 115.16 g/mol | CAS Common Chemistry |
| 115.16099999999999 g/mol | RDKit | |
| 115.02041815999999 g/mol | RDKit | |
| 115.161 g/mol | RDKit | |
| 116.162 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NN=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N3S/c1-6-2-4-5-3(6)7/h2H,1H3,(H,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=AGWWTUWTOBEQFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-165 °C | CAS Common Chemistry |
| Name | 4-Methyl-4H-1,2,4-triazole-3-thiol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| 0 | chempirical lib | |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.71 Ų | RDKit |
| 62.02 Ų | chempirical lib | |
| LogP | 0.10379999999999984 | RDKit |
| 0.1038 | RDKit | |
| 0.27 | chempirical lib | |
| Molar Refractivity | 28.254999999999995 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.67 | chempirical lib |
Related Molecules
Other compounds with formula C3H5N3S
