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1,2,4-Triazole-3-Carboxylic Acid
CAS: 4928-87-4 | C3H3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4928-87-4
Molecular Formula:
C3H3N3O2
Molecular Weight:
113.07600000000001 g/mol
Names and Synonyms:
1,2,4-Triazole-3-Carboxylic Acid
4H-1,2,4-Triazole-3-carboxylic acid
NSC 202574
NSC 165527
1,2,4-Triazole-3-carboxylic acid
1H-1,2,4-Triazole-3-carboxylic acid
s-Triazole-3-carboxylic acid
1H-1,2,4-Triazole-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1nc[nH]n1
InChI:
InChI=1S/C3H3N3O2/c7-3(8)2-4-1-5-6-2/h1H,(H,7,8)(H,4,5,6)
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 | 113.08 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=NN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H3N3O2/c7-3(8)2-4-1-5-6-2/h1H,(H,7,8)(H,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=LJVQHXICFCZRJN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 135-137 °C None | Legacy Database |
| cas-name | 1,2,4-Triazole-3-carboxylic acid None | Legacy Database |
| LogP | -0.49710000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.07600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.022526336 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 78.86999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.342 | RDKit |
