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Methyl 1H-1,2,4-Triazole-5-Carboxylate
CAS: 4928-88-5 | C4H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4928-88-5
Molecular Formula:
C4H5N3O2
Molecular Weight:
127.10300000000001 g/mol
Names and Synonyms:
Methyl 1H-1,2,4-Triazole-5-Carboxylate
Methyl 1-[1,2,4]triazole-3-carboxylate
Methyl 1H-1,2,4-triazole-3-carboxylate
3-Methoxycarbonyl-1,2,4-triazole
Methyl 1,2,4-triazole-3-carboxylate
Methyl 1H-1,2,4-triazole-5-carboxylate
1H-1,2,4-Triazole-3-carboxylic acid, methyl ester
s-Triazole-3-carboxylic acid, methyl ester
1H-1,2,4-Triazole-5-carboxylic acid, methyl ester
Identifiers:
SMILES:
COC(=O)c1nc[nH]n1
InChI:
InChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)
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 | 127.10 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC)C1=NN=CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=QMPFMODFBNEYJH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 198 °C (decomp) None | Legacy Database |
| cas-name | Methyl 1H-1,2,4-triazole-5-carboxylate None | Legacy Database |
| LogP | -0.4087 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.10300000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.0381764 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 67.87 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.722199999999997 | RDKit |
