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Molecule
5-Aminotetrazole
CAS: 4418-61-5 · CH3N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4418-61-5
- Molecular Formula
- CH3N5
- Molecular Mass
- 85.07 g/mol
Identifiers
CAS Registry Number
4418-61-5
SMILES
N=c1nn[nH][nH]1
InChI Key
ULRPISSMEBPJLN-UHFFFAOYSA-N
InChI
InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)
Names and Synonyms
- 5-Aminotetrazole Synonym
- 2H-Tetrazol-5-amine Synonym
- 1H-Tetrazole, 5-amino- Synonym
- 1H-Tetrazol-5-amine Synonym
- Tetrazole, 5-amino- Synonym
- 1,2,3,4-Tetrazole, 5-amino- Synonym
- Aminotetrazole Synonym
- 5-Aminotetrazole Synonym
- 5-Amino-1H-tetrazole Synonym
- 5-Amino-1,2,3,4-tetrazole Synonym
- Thiolite HAT 1 Synonym
- 1H-Tetrazol-5-ylamine Synonym
- NSC 3004 Synonym
- 5-Amino-2H-tetrazole Synonym
- B 6030 Synonym
- HAT Synonym
- Tetrazol-5-amine Synonym
- 1H-1,2,3,4-Tetrazol-5-amine Synonym
- 1H-Tetraazol-5-amine Synonym
- Tetrazolamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 85.07 g/mol | CAS Common Chemistry |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.50 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/5-Aminotetrazole | CAS Common Chemistry |
| Canonical SMILES | N1=NNC(=N1)N | CAS Common Chemistry |
| InChI | InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=ULRPISSMEBPJLN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 202 °C (decomp) | CAS Common Chemistry |
| Name | Aminotetrazole | CAS Common Chemistry |
| 5-Aminotetrazole | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.21000000000001 Ų | RDKit |
| 81.21 Ų | RDKit | |
| LogP | -1.3877300000000004 | RDKit |
| -1.3877 | RDKit | |
| Molar Refractivity | 16.5881 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 85.03884509599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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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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Quick conversion
MW = 85.07 g/mol; density = 1.500 g/mL. Edit any field — others recompute live.
