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Molecule
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
Identifiers
CAS Registry Number
24807-55-4
SMILES
O=[N+]([O-])c1nc[nH]n1
InChI Key
KUEFXPHXHHANKS-UHFFFAOYSA-N
InChI
InChI=1S/C2H2N4O2/c7-6(8)2-3-1-4-5-2/h1H,(H,3,4,5)
Names and Synonyms
- 3-Nitro-1,2,4-Triazole Synonym
- 1H-1,2,4-Triazole, 5-nitro- Synonym
- s-Triazole, 3-nitro- Synonym
- 1H-1,2,4-Triazole, 3-nitro- Synonym
- 5-Nitro-1H-1,2,4-triazole Synonym
- 3-Nitro-1,2,4-triazole Synonym
- 3-Nitro-1H-1,2,4-triazole Synonym
- NSC 133107 Synonym
- N 0477 Synonym
- 3-Nitro-4H-1,2,4-triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.06 g/mol | CAS Common Chemistry |
| 114.06400000000001 g/mol | RDKit | |
| 114.064 g/mol | RDKit | |
| 115.072 g/mol | chempirical lib | |
| Density | 1.65 g/cm³ | CAS Common Chemistry |
| 1.65 g/cm3 @ 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.71 Ų | RDKit |
| LogP | -0.2871000000000001 | RDKit |
| -0.2871 | RDKit | |
| Molar Refractivity | 23.037100000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 114.017775304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 114.06 g/mol; density = 1.650 g/mL. Edit any field — others recompute live.
