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Molecule
Urazole
CAS: 3232-84-6 · C2H3N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3232-84-6
- Molecular Formula
- C2H3N3O2
- Molecular Mass
- 101.06 g/mol
Identifiers
CAS Registry Number
3232-84-6
SMILES
Oc1n[nH]c(O)n1
InChI Key
UDATXMIGEVPXTR-UHFFFAOYSA-N
InChI
InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)
Names and Synonyms
- Urazole Common Name
- 1,2,4-Triazolidine-3,5-dione Synonym
- Bicarbamimide Synonym
- s-Triazole-3,5-diol Synonym
- 1H-1,2,4-Triazole-3,5(2H,4H)-dione Synonym
- Urazole Synonym
- Urazol Synonym
- 3,5-Dihydroxy-1,2,4-triazole Synonym
- Urazole bicarbamide Synonym
- Uracol Synonym
- Triazolidine-3,5-dione Synonym
- 1H-1,2,4-Triazole-3,5-dione Synonym
- NSC 15394 Synonym
- NSC 1892 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 101.06 g/mol | CAS Common Chemistry |
| 101.065 g/mol | RDKit | |
| 102.073 g/mol | chempirical lib | |
| Canonical SMILES | O=C1NNC(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=UDATXMIGEVPXTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 249.5 °C (decomp) | CAS Common Chemistry |
| Name | Urazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.03 Ų | RDKit |
| 76.85 Ų | chempirical lib | |
| LogP | -0.7841000000000002 | RDKit |
| -0.7841 | RDKit | |
| Molar Refractivity | 19.712300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 101.022526336 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 101.06 g/mol. Edit any field — others recompute live.
