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2H-Tetrazol-5-Amine, Hydrate (1:1)
CAS: 15454-54-3 | CH5N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15454-54-3
Molecular Formula:
CH5N5O
Molecular Weight:
103.085 g/mol
Names and Synonyms:
2H-Tetrazol-5-Amine, Hydrate (1:1)
2H-Tetrazol-5-amine, hydrate (1:1)
1H-Tetrazole, 5-amino-, monohydrate
1H-Tetrazol-5-amine, monohydrate
5-Aminotetrazole monohydrate
1H-1,2,3,4-Tetrazol-5-amine hydrate
Identifiers:
SMILES:
N=c1nn[nH][nH]1.O
InChI:
InChI=1S/CH3N5.H2O/c2-1-3-5-6-4-1;/h(H3,2,3,4,5,6);1H2
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 | 103.085 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.04940977999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 112.71000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -2.2124300000000003 | RDKit |
| molecular_mass | 103.09 g/mol | Legacy Database |
| cas-canonical-smile | O.N1=NNC(=N1)N None | Legacy Database |
| cas-inchi | InChI=1S/CH3N5.H2O/c2-1-3-5-6-4-1;/h(H3,2,3,4,5,6);1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JVSMPWHQUPKRNV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 203-204 °C @ Solvent: Water None | Legacy Database |
| cas-name | 2H-Tetrazol-5-amine, hydrate (1:1) None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.201900000000002 | RDKit |
