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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 Weight:
70.05499999999999 g/mol
Names and Synonyms:
Tetrazole
Common Name
1H-TZ
Synonym
2,3,4-Triazapyrrole
Synonym
NSC 36712
Synonym
Tetraazacyclopentadiene
Synonym
1H-Tetrazole
Synonym
2H-Tetrazole
Synonym
Identifiers:
SMILES:
c1nn[nH]n1
InChI:
InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
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 | 70.05 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tetrazole None | Legacy Database |
| cas-canonical-smile | N=1N=CNN1 None | Legacy Database |
| cas-inchi | InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=KJUGUADJHNHALS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 157 °C None | Legacy Database |
| cas-name | 1H-Tetrazole None | Legacy Database |
| wikipedia-name | Tetrazole None | Legacy Database |
| LogP | -0.8003000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 70.05499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 70.02794606399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 14.1777 | RDKit |