Back to Search
Methyl 5-Amino-1H-1,2,4-Triazole-3-Carboxylate
CAS: 3641-14-3 | C4H6N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3641-14-3
Molecular Formula:
C4H6N4O2
Molecular Weight:
142.11800000000002 g/mol
Names and Synonyms:
Methyl 5-Amino-1H-1,2,4-Triazole-3-Carboxylate
3-Amino-1,2,4-triazole-5-carboxylic acid methyl ester
5-Amino-1H-[1,2,4]triazole-3-carboxylic acid methyl ester
NSC 139097
Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate
3-Amino-5-(methoxycarbonyl)-1,2,4-triazole
s-Triazole-3-carboxylic acid, 5-amino-, methyl ester
1H-1,2,4-Triazole-3-carboxylic acid, 5-amino-, methyl ester
Identifiers:
SMILES:
COC(=O)c1n[nH]c(=N)[nH]1
InChI:
InChI=1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.11800000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.049075432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 94.62 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.9961300000000002 | RDKit |
| molecular_mass | 142.12 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC)C1=NN=C(N)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6N4O2/c1-10-3(9)2-6-4(5)8-7-2/h1H3,(H3,5,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=OSZNPKRMPBUQLB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 220 °C (decomp) None | Legacy Database |
| cas-name | Methyl 5-amino-1H-1,2,4-triazole-3-carboxylate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.132600000000004 | RDKit |
