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3-Nitro-1,2,4-Triazole
CAS: 24807-55-4 | C2H2N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24807-55-4
Molecular Formula:
C2H2N4O2
Molecular Weight:
114.06400000000001 g/mol
Names and Synonyms:
3-Nitro-1,2,4-Triazole
1H-1,2,4-Triazole, 5-nitro-
s-Triazole, 3-nitro-
1H-1,2,4-Triazole, 3-nitro-
5-Nitro-1H-1,2,4-triazole
3-Nitro-1,2,4-triazole
3-Nitro-1H-1,2,4-triazole
NSC 133107
N 0477
3-Nitro-4H-1,2,4-triazole
Identifiers:
SMILES:
O=[N+]([O-])c1nc[nH]n1
InChI:
InChI=1S/C2H2N4O2/c7-6(8)2-3-1-4-5-2/h1H,(H,3,4,5)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.06 g/mol | Legacy Database |
| density | 1.65 g/cm³ | Legacy Database |
| cas-canonical-smile | O=N(=O)C1=NN=CN1 None | Legacy Database |
| cas-density | 1.65 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H2N4O2/c7-6(8)2-3-1-4-5-2/h1H,(H,3,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=KUEFXPHXHHANKS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 210 °C None | Legacy Database |
| cas-name | 3-Nitro-1,2,4-triazole None | Legacy Database |
| LogP | -0.2871000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.06400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.017775304 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 84.71 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.037100000000002 | RDKit |
