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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 Mass:
114.06 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)
Key Properties
Melting Point
210 °C
CAS Common Chemistry
Density
1.65 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.06 g/mol | CAS Common Chemistry |
| 114.06400000000001 g/mol | RDKit | |
| 114.017775304 g/mol | RDKit | |
| 114.064 g/mol | RDKit | |
| 115.072 g/mol | chempirical lib | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.65 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=NN=CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H2N4O2/c7-6(8)2-3-1-4-5-2/h1H,(H,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=KUEFXPHXHHANKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | 3-Nitro-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 6 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| 2 | chempirical lib | |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.71 Ų | RDKit |
| 74.69 Ų | chempirical lib | |
| LogP | -0.2871000000000001 | RDKit |
| -0.2871 | RDKit | |
| -1.95 | chempirical lib | |
| Molar Refractivity | 23.037100000000002 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
