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5-Methyl-2H-Tetrazole
CAS: 4076-36-2 | C2H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4076-36-2
Molecular Formula:
C2H4N4
Molecular Weight:
84.082 g/mol
Names and Synonyms:
5-Methyl-2H-Tetrazole
Common Name
M 5T
Synonym
NSC 11136
Synonym
5-Methyl-1H-tetrazole
Synonym
T 2588F
Synonym
5-Methyl-1,2,3,4-tetrazole
Synonym
5-Methyltetrazole
Synonym
5-Methyl-2H-tetrazole
Synonym
1H-Tetrazole, 5-methyl-
Synonym
2H-Tetrazole, 5-methyl-
Synonym
Identifiers:
SMILES:
Cc1nn[nH]n1
InChI:
InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.082 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.04359612799999 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 | 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 | 54.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.49188000000000004 | RDKit |
| molecular_mass | 84.08 g/mol | Legacy Database |
| cas-canonical-smile | N1=NNC(=N1)C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=XZGLNCKSNVGDNX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 145-146 °C None | Legacy Database |
| cas-name | 5-Methyl-2H-tetrazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.9147 | RDKit |