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Molecule
1H-Tetrazole-1-Acetic Acid
CAS: 21732-17-2 · C3H4N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21732-17-2
- Molecular Formula
- C3H4N4O2
- Molecular Mass
- 128.09 g/mol
Identifiers
CAS Registry Number
21732-17-2
SMILES
O=C(O)Cn1cnnn1
InChI Key
GRWAIJBHBCCLGS-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N4O2/c8-3(9)1-7-2-4-5-6-7/h2H,1H2,(H,8,9)
Names and Synonyms
- 1H-Tetrazole-1-Acetic Acid Synonym
- 1H-Tetrazole-1-acetic acid Synonym
- 1-Tetrazoleacetic acid Synonym
- 1-Tetrazolylacetic acid Synonym
- 1H-Tetrazol-1-ylacetic acid Synonym
- 2-(1H-Tetrazol-1-yl)acetic acid Synonym
- 2-(1H-1,2,3,4-Tetrazol-1-yl)acetic acid Synonym
- 2-(Tetrazol-1-yl)acetic acid Synonym
- 1H-Tetraazol-1-ylacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.09 g/mol | CAS Common Chemistry |
| 128.091 g/mol | RDKit | |
| 129.099 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 80.89999999999999 Ų | RDKit |
| 80.9 Ų | RDKit | |
| 86.05 Ų | chempirical lib | |
| LogP | -1.2423 | RDKit |
| Molar Refractivity | 25.452799999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 128.033425368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 128.09 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4N4O2.
