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Molecule
1,2,4-Triazole-3-Carboxylic Acid
CAS: 4928-87-4 · C3H3N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4928-87-4
- Molecular Formula
- C3H3N3O2
- Molecular Mass
- 113.08 g/mol
Identifiers
CAS Registry Number
4928-87-4
SMILES
O=C(O)c1nc[nH]n1
InChI Key
LJVQHXICFCZRJN-UHFFFAOYSA-N
InChI
InChI=1S/C3H3N3O2/c7-3(8)2-4-1-5-6-2/h1H,(H,7,8)(H,4,5,6)
Names and Synonyms
- 1,2,4-Triazole-3-Carboxylic Acid Systematic Name
- 1H-1,2,4-Triazole-5-carboxylic acid Synonym
- s-Triazole-3-carboxylic acid Synonym
- 1H-1,2,4-Triazole-3-carboxylic acid Synonym
- 1,2,4-Triazole-3-carboxylic acid Synonym
- NSC 165527 Synonym
- NSC 202574 Synonym
- 4H-1,2,4-Triazole-3-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.08 g/mol | CAS Common Chemistry |
| 113.07600000000001 g/mol | RDKit | |
| 113.076 g/mol | RDKit | |
| 114.084 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=NN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N3O2/c7-3(8)2-4-1-5-6-2/h1H,(H,7,8)(H,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=LJVQHXICFCZRJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-137 °C | CAS Common Chemistry |
| Name | 1,2,4-Triazole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.86999999999999 Ų | RDKit |
| 78.87 Ų | RDKit | |
| 73.69 Ų | chempirical lib | |
| LogP | -0.49710000000000004 | RDKit |
| -0.4971 | RDKit | |
| Molar Refractivity | 23.342 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 113.022526336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 113.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3N3O2.
