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Molecule
3,5-Dibromo-1H-1,2,4-Triazole
CAS: 7411-23-6 · C2HBr2N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7411-23-6
- Molecular Formula
- C2HBr2N3
- Molecular Mass
- 226.86 g/mol
Identifiers
CAS Registry Number
7411-23-6
SMILES
Brc1n[nH]c(Br)n1
InChI Key
FRAKFBWDPXYIQO-UHFFFAOYSA-N
InChI
InChI=1S/C2HBr2N3/c3-1-5-2(4)7-6-1/h(H,5,6,7)
Names and Synonyms
- 3,5-Dibromo-1H-1,2,4-Triazole Synonym
- 1H-1,2,4-Triazole, 3,5-dibromo- Synonym
- s-Triazole, 3,5-dibromo- Synonym
- 3,5-Dibromo-1H-1,2,4-triazole Synonym
- 3,5-Dibromo-1,2,4-triazole Synonym
- NSC 222386 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.86 g/mol | CAS Common Chemistry |
| 226.859 g/mol | RDKit | |
| 227.867 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=NN=C(Br)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C2HBr2N3/c3-1-5-2(4)7-6-1/h(H,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=FRAKFBWDPXYIQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211-212 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-1H-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 1.3296999999999999 | RDKit |
| 1.3297 | RDKit | |
| Molar Refractivity | 31.782700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.853721232 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 |
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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 = 226.86 g/mol. Edit any field — others recompute live.
