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Urazole
CAS: 3232-84-6 | C2H3N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3232-84-6
Molecular Formula:
C2H3N3O2
Molecular Weight:
101.065 g/mol
Names and Synonyms:
Urazole
NSC 1892
NSC 15394
1H-1,2,4-Triazole-3,5-dione
Triazolidine-3,5-dione
Uracol
Urazole bicarbamide
3,5-Dihydroxy-1,2,4-triazole
Urazol
Urazole
1H-1,2,4-Triazole-3,5(2H,4H)-dione
s-Triazole-3,5-diol
Bicarbamimide
1,2,4-Triazolidine-3,5-dione
Identifiers:
SMILES:
Oc1n[nH]c(O)n1
InChI:
InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)
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 | 101.065 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.022526336 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 82.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7841000000000002 | RDKit |
| molecular_mass | 101.06 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NNC(=O)N1 None | Legacy Database |
| cas-inchi | InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=UDATXMIGEVPXTR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 249.5 °C (decomp) None | Legacy Database |
| cas-name | Urazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.712300000000003 | RDKit |
