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6-Bromo-1,2,4-Triazin-3-Amine
CAS: 69249-22-5 | C3H3BrN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
69249-22-5
Molecular Formula:
C3H3BrN4
Molecular Mass:
174.99 g/mol
Names and Synonyms:
6-Bromo-1,2,4-Triazin-3-Amine
1,2,4-Triazin-3-amine, 6-bromo-
6-Bromo-1,2,4-triazin-3-amine
3-Amino-6-bromo-1,2,4-triazine
Identifiers:
SMILES:
N=c1nnc(Br)c[nH]1
InChI:
InChI=1S/C3H3BrN4/c4-2-1-6-3(5)8-7-2/h1H,(H2,5,6,8)
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 | 174.99 g/mol | CAS Common Chemistry |
| 174.989 g/mol | RDKit | |
| 173.954108196 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 |
| Molar Refractivity | 29.9374 | RDKit |
