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1H-Tetrazole-1-Acetic Acid
CAS: 21732-17-2 | C3H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21732-17-2
Molecular Formula:
C3H4N4O2
Molecular Mass:
128.09 g/mol
Names and Synonyms:
1H-Tetrazole-1-Acetic Acid
1H-Tetrazole-1-acetic acid
1-Tetrazoleacetic acid
1-Tetrazolylacetic acid
1H-Tetrazol-1-ylacetic acid
2-(1H-Tetrazol-1-yl)acetic acid
2-(1H-1,2,3,4-Tetrazol-1-yl)acetic acid
2-(Tetrazol-1-yl)acetic acid
1H-Tetraazol-1-ylacetic acid
Identifiers:
SMILES:
O=C(O)Cn1cnnn1
InChI:
InChI=1S/C3H4N4O2/c8-3(9)1-7-2-4-5-6-7/h2H,1H2,(H,8,9)
Key Properties
Melting Point
128.2-129.2 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.09 g/mol | CAS Common Chemistry |
| 128.091 g/mol | RDKit | |
| 128.033425368 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN1N=NN=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N4O2/c8-3(9)1-7-2-4-5-6-7/h2H,1H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=GRWAIJBHBCCLGS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128.2-129.2 °C | CAS Common Chemistry |
| Name | 1H-Tetrazole-1-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.89999999999999 Ų | RDKit |
| LogP | -1.2423 | RDKit |
| Molar Refractivity | 25.452799999999993 | RDKit |
