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3-Amino-1,2,4-Triazole-5-Carboxylic Acid
CAS: 3641-13-2 | C3H4N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3641-13-2
Molecular Formula:
C3H4N4O2
Molecular Weight:
128.09099999999998 g/mol
Names and Synonyms:
3-Amino-1,2,4-Triazole-5-Carboxylic Acid
5-Amino-3-carboxyl-1,2,4-triazole
5-Amino-1,2,4-triazole-3-carboxylic acid
5-Carboxy-3-amino-1,2,4-triazole
3-Amino-1H-1,2,4-triazole-5-carboxylic acid
5-Amino-[1,3,4]triazole-2-carboxylic acid
5-Amino-2H-1,2,4-triazole-3-carboxylic acid
3-Amino-1H-1,2,4-trizole-5-carboxylic acid
NSC 513580
NSC 164710
2-Amino-5-carboxy-1,3,4-triazole
5-Carboxy-2-amino-1,3,4-triazole
3-Amino-5-carboxy-1,2,4-triazole
3-Amino-1,2,4-triazole-5-carboxylic acid
5-Amino-1H-1,2,4-triazole-3-carboxylic acid
s-Triazole-3-carboxylic acid, 5-amino-
1H-1,2,4-Triazole-3-carboxylic acid, 5-amino-
Identifiers:
SMILES:
N=c1[nH]nc(C(=O)O)[nH]1
InChI:
InChI=1S/C3H4N4O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H3,4,5,6,7)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.09099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.033425368 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 4 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 | 105.62 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.08453 | RDKit |
| molecular_mass | 128.09 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1=NN=C(N)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N4O2/c4-3-5-1(2(8)9)6-7-3/h(H,8,9)(H3,4,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=MVRGLMCHDCMPKD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 178 °C None | Legacy Database |
| cas-name | 3-Amino-1,2,4-triazole-5-carboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.752399999999998 | RDKit |
