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Molecule
7-Bromopyrrolo[2,1-F][1,2,4]Triazin-4-Amine
CAS: 937046-98-5 · C6H5BrN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 937046-98-5
- Molecular Formula
- C6H5BrN4
- Molecular Mass
- 213.04 g/mol
Identifiers
CAS Registry Number
937046-98-5
SMILES
Nc1ncnn2c(Br)ccc12
InChI Key
YGCJBESZJIGDMP-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrN4/c7-5-2-1-4-6(8)9-3-10-11(4)5/h1-3H,(H2,8,9,10)
Names and Synonyms
- 7-Bromopyrrolo[2,1-F][1,2,4]Triazin-4-Amine Synonym
- Pyrrolo[2,1-f][1,2,4]triazin-4-amine, 7-bromo- Synonym
- 7-Bromopyrrolo[2,1-f][1,2,4]triazin-4-amine Synonym
- 7-Bromopyrrolo[2,1-f]-[1,2,4]triazin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.04 g/mol | CAS Common Chemistry |
| 213.03799999999998 g/mol | RDKit | |
| 213.038 g/mol | RDKit | |
| 214.046 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.209999999999994 Ų | RDKit |
| 56.21 Ų | RDKit | |
| LogP | 1.0739999999999998 | RDKit |
| 1.074 | RDKit | |
| Molar Refractivity | 45.0994 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 211.96975826 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 213.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrN4.
