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Molecule
2H-Tetrazol-5-Amine, Hydrate (1:1)
CAS: 15454-54-3 · CH5N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15454-54-3
- Molecular Formula
- CH5N5O
- Molecular Mass
- 103.09 g/mol
Identifiers
CAS Registry Number
15454-54-3
SMILES
N=c1nn[nH][nH]1.O
InChI Key
JVSMPWHQUPKRNV-UHFFFAOYSA-N
InChI
InChI=1S/CH3N5.H2O/c2-1-3-5-6-4-1;/h(H3,2,3,4,5,6);1H2
Names and Synonyms
- 2H-Tetrazol-5-Amine, Hydrate (1:1) Synonym
- 2H-Tetrazol-5-amine, hydrate (1:1) Synonym
- 1H-Tetrazole, 5-amino-, monohydrate Synonym
- 1H-Tetrazol-5-amine, monohydrate Synonym
- 5-Aminotetrazole monohydrate Synonym
- 1H-1,2,3,4-Tetrazol-5-amine hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.09 g/mol | CAS Common Chemistry |
| 103.085 g/mol | RDKit | |
| Canonical SMILES | O.N1=NNC(=N1)N | CAS Common Chemistry |
| InChI | InChI=1S/CH3N5.H2O/c2-1-3-5-6-4-1;/h(H3,2,3,4,5,6);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JVSMPWHQUPKRNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-204 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2H-Tetrazol-5-amine, hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.71000000000001 Ų | RDKit |
| 112.71 Ų | RDKit | |
| LogP | -2.2124300000000003 | RDKit |
| -2.2124 | RDKit | |
| Molar Refractivity | 20.201900000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 103.04940977999999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 103.09 g/mol. Edit any field — others recompute live.
