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Tetrazole
CAS: 288-94-8 | CH2N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
288-94-8
Molecular Formula:
CH2N4
Molecular Mass:
70.05 g/mol
Names and Synonyms:
Tetrazole
2H-Tetrazole
1H-Tetrazole
Tetraazacyclopentadiene
NSC 36712
2,3,4-Triazapyrrole
1H-TZ
Identifiers:
SMILES:
c1nn[nH]n1
InChI:
InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
Key Properties
Melting Point
157 °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 | 70.05 g/mol | CAS Common Chemistry |
| 70.05499999999999 g/mol | RDKit | |
| 70.02794606399999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrazole | CAS Common Chemistry |
| Canonical SMILES | N=1N=CNN1 | CAS Common Chemistry |
| InChI | InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=KJUGUADJHNHALS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | 1H-Tetrazole | CAS Common Chemistry |
| Tetrazole | CAS Common Chemistry | |
| Heavy Atom Count | 5 | 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 | -0.8003000000000002 | RDKit |
| Molar Refractivity | 14.1777 | RDKit |
