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1,2,4-Triazine-3,5(2H,4H)-Dione
CAS: 461-89-2 | C3H3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
461-89-2
Molecular Formula:
C3H3N3O2
Molecular Weight:
113.076 g/mol
Names and Synonyms:
1,2,4-Triazine-3,5(2H,4H)-Dione
3-Hydroxy-4H-[1,2,4]triazin-5-one
3-Hydroxy-4,5-dihydro-1,2,4-triazin-5-one
2H-[1,2,4]Triazine-3,5-dione
1,2,4-Triazine-3,5-diol
IPO 3834
2,3,4,5-Tetrahydro-1,2,4-triazine-3,5-dione
NSC 3425
6-Azauracil
as-Triazine-3,5-diol
as-Triazine-3,5(2H,4H)-dione
1,2,4-Triazine-3,5(2H,4H)-dione
Identifiers:
SMILES:
Oc1cnnc(O)n1
InChI:
InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.076 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 | 5 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 79.13000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7172000000000001 | RDKit |
| molecular_mass | 113.08 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C=NNC(=O)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=SSPYSWLZOPCOLO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 274.5 °C None | Legacy Database |
| cas-name | 1,2,4-Triazine-3,5(2H,4H)-dione None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.156599999999994 | RDKit |
