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Molecule
5-Methyl-2H-Tetrazole
CAS: 4076-36-2 · C2H4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4076-36-2
- Molecular Formula
- C2H4N4
- Molecular Mass
- 84.08 g/mol
Identifiers
CAS Registry Number
4076-36-2
SMILES
Cc1nn[nH]n1
InChI Key
XZGLNCKSNVGDNX-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6)
Names and Synonyms
- 5-Methyl-2H-Tetrazole Systematic Name
- 2H-Tetrazole, 5-methyl- Synonym
- 1H-Tetrazole, 5-methyl- Synonym
- 5-Methyl-2H-tetrazole Synonym
- 5-Methyltetrazole Synonym
- 5-Methyl-1,2,3,4-tetrazole Synonym
- T 2588F Synonym
- 5-Methyl-1H-tetrazole Synonym
- NSC 11136 Synonym
- M 5T Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.08 g/mol | CAS Common Chemistry |
| 84.082 g/mol | RDKit | |
| 85.09 g/mol | chempirical lib | |
| Canonical SMILES | N1=NNC(=N1)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=XZGLNCKSNVGDNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C | CAS Common Chemistry |
| Name | 5-Methyl-2H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.46 Ų | RDKit |
| LogP | -0.49188000000000004 | RDKit |
| -0.4919 | RDKit | |
| Molar Refractivity | 18.9147 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 84.04359612799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 84.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H4N4.
