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Molecule
6-Bromo-1,2,4-Triazin-3-Amine
CAS: 69249-22-5 · C3H3BrN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69249-22-5
- Molecular Formula
- C3H3BrN4
- Molecular Mass
- 174.99 g/mol
Identifiers
CAS Registry Number
69249-22-5
SMILES
N=c1nnc(Br)c[nH]1
InChI Key
WIBIPFPOGMLYJQ-UHFFFAOYSA-N
InChI
InChI=1S/C3H3BrN4/c4-2-1-6-3(5)8-7-2/h1H,(H2,5,6,8)
Names and Synonyms
- 6-Bromo-1,2,4-Triazin-3-Amine Systematic Name
- 1,2,4-Triazin-3-amine, 6-bromo- Synonym
- 6-Bromo-1,2,4-triazin-3-amine Synonym
- 3-Amino-6-bromo-1,2,4-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.99 g/mol | CAS Common Chemistry |
| 174.989 g/mol | RDKit | |
| Canonical SMILES | BrC1=NN=C(N=C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H3BrN4/c4-2-1-6-3(5)8-7-2/h1H,(H2,5,6,8) | CAS Common Chemistry |
| InChI Key | InChIKey=WIBIPFPOGMLYJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-1,2,4-triazin-3-amine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.42 Ų | RDKit |
| LogP | 0.04666999999999988 | RDKit |
| 0.0467 | RDKit | |
| Molar Refractivity | 29.9374 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.954108196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
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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.
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MW = 174.99 g/mol. Edit any field — others recompute live.
