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5-Mercapto-1-Methyltetrazole
CAS: 13183-79-4 | C2H4N4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13183-79-4
Molecular Formula:
C2H4N4S
Molecular Weight:
116.14899999999999 g/mol
Names and Synonyms:
5-Mercapto-1-Methyltetrazole
1-Methyl-2H-tetrazole-5-thione
1-Methyl-2,5-dihydro-1H-1,2,3,4-tetrazole-5-thione
1-Methyl-1H-1,2,3,4-tetrazole-5-thiol
[1-Methyl-1H-1H-tetrazol-5-yl]thiol
NSC 520787
N-Methyl-5-tetrazolethiol
1-Methyl-5-thiotetrazole
1-Methyl-1H-tetrazol-5-thiol
T 1982F
1-Methyl-5-mercapto-1H-tetrazole
1-Methyl-1,2,3,4-tetrazoline-5-thione
1-Methyl-5-tetrazolinethione
5-Mercapto-1-methyl-1H-tetrazole
5-Mercapto-1-methyl-1,2,3,4-tetrazole
1-Methyl-1,2,3,4-tetrazole-5-thiol
1-Methyl-1H-tetrazole-5-thiol
1-Methyl-5-tetrazolethione
1-Methyl-5-mercaptotetrazole
5-Mercapto-1-methyltetrazole
1-Methyltetrazole-5-thiol
1-Methyl-5-mercapto-1,2,3,4-tetrazole
1,2-Dihydro-1-methyl-5H-tetrazole-5-thione
1,2,3,4-Tetrazole-5-thiol, 1-methyl-
2-Tetrazoline-5-thione, 1-methyl-
1H-Tetrazole-5-thiol, 1-methyl-
5H-Tetrazole-5-thione, 1,2-dihydro-1-methyl-
Identifiers:
SMILES:
Cn1nnnc1S
InChI:
InChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 116.15 g/mol | Legacy Database |
| cas-canonical-smile | S=C1NN=NN1C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4N4S/c1-6-2(7)3-4-5-6/h1H3,(H,3,5,7) None | Legacy Database |
| cas-inchi-key | InChIKey=XOHZHMUQBFJTNH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 126 °C None | Legacy Database |
| cas-name | 5-Mercapto-1-methyltetrazole None | Legacy Database |
| LogP | -0.5012000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.14899999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.01566712799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 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 | 43.6 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.049999999999997 | RDKit |
