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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 Weight:
85.07 g/mol
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
Identifiers:
SMILES:
N=c1nn[nH][nH]1
InChI:
InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 85.07 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 85.03884509599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 81.21000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.3877300000000004 | RDKit |
| molecular_mass | 85.07 g/mol | Legacy Database |
| density | 1.50 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/5-Aminotetrazole None | Legacy Database |
| cas-canonical-smile | N1=NNC(=N1)N None | Legacy Database |
| cas-density | 1.50 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=ULRPISSMEBPJLN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 202 °C (decomp) None | Legacy Database |
| cas-name | Aminotetrazole None | Legacy Database |
| wikipedia-name | 5-Aminotetrazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 16.5881 | RDKit |