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1-Methyl-1H-Tetrazol-5-Amine
CAS: 5422-44-6 | C2H5N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5422-44-6
Molecular Formula:
C2H5N5
Molecular Weight:
99.097 g/mol
Names and Synonyms:
1-Methyl-1H-Tetrazol-5-Amine
1-Methyl-1H-tetraazol-5-amine
1-Methyl-1H-1,2,3,4-tetrazol-5-amine
(1-Methyl-1H-tetrazol-5-yl)amine
NSC 11104
1-Methyl-5-aminotetrazole
1-Methyl-5-tetrazolamine
5-Amino-1-methyl-1H-tetrazole
5-Amino-1-methyltetrazole
1-Methyl-1H-tetrazol-5-amine
1,2,3,4-Tetrazole, 5-amino-1-methyl-
1H-Tetrazole, 5-amino-1-methyl-
1H-Tetrazol-5-amine, 1-methyl-
Identifiers:
SMILES:
Cn1[nH]nnc1=N
InChI:
InChI=1S/C2H5N5/c1-7-2(3)4-5-6-7/h1H3,(H2,3,4,6)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 99.10 g/mol | Legacy Database |
| cas-canonical-smile | N=1N=C(N)N(N1)C None | Legacy Database |
| cas-inchi | InChI=1S/C2H5N5/c1-7-2(3)4-5-6-7/h1H3,(H2,3,4,6) None | Legacy Database |
| cas-inchi-key | InChIKey=GTKOKCQMHAGFSM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 222 °C None | Legacy Database |
| cas-name | 1-Methyl-1H-tetrazol-5-amine None | Legacy Database |
| LogP | -1.3773300000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.097 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.05449515999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 70.35 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.2084 | RDKit |
