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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 Mass:
113.08 g/mol
Names and Synonyms:
1,2,4-Triazine-3,5(2H,4H)-Dione
1,2,4-Triazine-3,5(2H,4H)-dione
as-Triazine-3,5(2H,4H)-dione
as-Triazine-3,5-diol
6-Azauracil
NSC 3425
2,3,4,5-Tetrahydro-1,2,4-triazine-3,5-dione
IPO 3834
1,2,4-Triazine-3,5-diol
2H-[1,2,4]Triazine-3,5-dione
3-Hydroxy-4,5-dihydro-1,2,4-triazin-5-one
3-Hydroxy-4H-[1,2,4]triazin-5-one
Identifiers:
SMILES:
Oc1cnnc(O)n1
InChI:
InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
Key Properties
Melting Point
274.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.08 g/mol | CAS Common Chemistry |
| 113.076 g/mol | RDKit | |
| 113.022526336 g/mol | RDKit | |
| Canonical SMILES | O=C1C=NNC(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=SSPYSWLZOPCOLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 274.5 °C | CAS Common Chemistry |
| Name | 1,2,4-Triazine-3,5(2H,4H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.13000000000001 Ų | RDKit |
| LogP | -0.7172000000000001 | RDKit |
| Molar Refractivity | 23.156599999999994 | RDKit |
