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Molecule
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
Identifiers
CAS Registry Number
288-94-8
SMILES
c1nn[nH]n1
InChI Key
KJUGUADJHNHALS-UHFFFAOYSA-N
InChI
InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
Names and Synonyms
- Tetrazole Common Name
- 2H-Tetrazole Synonym
- 1H-Tetrazole Synonym
- Tetraazacyclopentadiene Synonym
- NSC 36712 Synonym
- 2,3,4-Triazapyrrole Synonym
- 1H-TZ Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.05 g/mol | CAS Common Chemistry |
| 70.05499999999999 g/mol | RDKit | |
| 70.055 g/mol | RDKit | |
| 71.063 g/mol | chempirical lib | |
| 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 |
| 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 |
| -0.8003 | RDKit | |
| Molar Refractivity | 14.1777 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 70.02794606399999 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
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.
External Resources
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MW = 70.05 g/mol. Edit any field — others recompute live.
