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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 Weight:
115.16099999999999 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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 115.16099999999999 g/mol | RDKit |
| Exact | Exact Molecular Weight | 115.02041815999999 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 30.71 Ų | RDKit |
| Physical Properties | LogP | 0.10379999999999984 | RDKit |
| cas-canonical-smile | S=C1NN=CN1C | Legacy Database | |
| molecular_mass | 115.16 g/mol | Legacy Database | |
| cas-inchi | InChI=1S/C3H5N3S/c1-6-2-4-5-3(6)7/h2H,1H3,(H,5,7) | Legacy Database | |
| cas-inchi-key | InChIKey=AGWWTUWTOBEQFE-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 163-165 °C | Legacy Database | |
| cas-name | 4-Methyl-4H-1,2,4-triazole-3-thiol | Legacy Database | |
| Molar | Molar Refractivity | 28.254999999999995 | RDKit |
