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Molecule
1,2,4-Triazine-3,5(2H,4H)-Dione
CAS: 461-89-2 · C3H3N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 461-89-2
- Molecular Formula
- C3H3N3O2
- Molecular Mass
- 113.08 g/mol
Identifiers
CAS Registry Number
461-89-2
SMILES
Oc1cnnc(O)n1
InChI Key
SSPYSWLZOPCOLO-UHFFFAOYSA-N
InChI
InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
Names and Synonyms
- 1,2,4-Triazine-3,5(2H,4H)-Dione Systematic Name
- 1,2,4-Triazine-3,5(2H,4H)-dione Synonym
- as-Triazine-3,5(2H,4H)-dione Synonym
- as-Triazine-3,5-diol Synonym
- 6-Azauracil Synonym
- NSC 3425 Synonym
- 2,3,4,5-Tetrahydro-1,2,4-triazine-3,5-dione Synonym
- IPO 3834 Synonym
- 1,2,4-Triazine-3,5-diol Synonym
- 2H-[1,2,4]Triazine-3,5-dione Synonym
- 3-Hydroxy-4,5-dihydro-1,2,4-triazin-5-one Synonym
- 3-Hydroxy-4H-[1,2,4]triazin-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 113.08 g/mol | CAS Common Chemistry |
| 113.076 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 |
| 79.13 Ų | RDKit | |
| 77.54 Ų | chempirical lib | |
| LogP | -0.7172000000000001 | RDKit |
| -0.7172 | RDKit | |
| Molar Refractivity | 23.156599999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 113.022526336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 113.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H3N3O2.
