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7-Bromopyrrolo[2,1-F][1,2,4]Triazin-4-Amine
CAS: 937046-98-5 | C6H5BrN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
937046-98-5
Molecular Formula:
C6H5BrN4
Molecular Mass:
213.04 g/mol
Names and Synonyms:
7-Bromopyrrolo[2,1-F][1,2,4]Triazin-4-Amine
Pyrrolo[2,1-f][1,2,4]triazin-4-amine, 7-bromo-
7-Bromopyrrolo[2,1-f][1,2,4]triazin-4-amine
7-Bromopyrrolo[2,1-f]-[1,2,4]triazin-4-amine
Identifiers:
SMILES:
Nc1ncnn2c(Br)ccc12
InChI:
InChI=1S/C6H5BrN4/c7-5-2-1-4-6(8)9-3-10-11(4)5/h1-3H,(H2,8,9,10)
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 | 213.04 g/mol | CAS Common Chemistry |
| 213.03799999999998 g/mol | RDKit | |
| 211.96975826 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C2C(=NC=NN12)N | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrN4/c7-5-2-1-4-6(8)9-3-10-11(4)5/h1-3H,(H2,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=YGCJBESZJIGDMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Bromopyrrolo[2,1-f][1,2,4]triazin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.209999999999994 Ų | RDKit |
| LogP | 1.0739999999999998 | RDKit |
| Molar Refractivity | 45.0994 | RDKit |
