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Molecule
8-Bromo-1-Methyl-6-(2-Pyridinyl)-4H-[1,2,4]Triazolo[4,3-A][1,4]Benzodiazepine
CAS: 39243-02-2 · C16H12BrN5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39243-02-2
- Molecular Formula
- C16H12BrN5
- Molecular Mass
- 354.21 g/mol
Identifiers
CAS Registry Number
39243-02-2
SMILES
Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2
InChI Key
BGRWSFIQQPVEML-UHFFFAOYSA-N
InChI
InChI=1S/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-8H,9H2,1H3
Names and Synonyms
- 8-Bromo-1-Methyl-6-(2-Pyridinyl)-4H-[1,2,4]Triazolo[4,3-A][1,4]Benzodiazepine Synonym
- 4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-bromo-1-methyl-6-(2-pyridinyl)- Synonym
- 8-Bromo-1-methyl-6-(2-pyridinyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine Synonym
- Pyrazolam Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.21 g/mol | CAS Common Chemistry |
| 354.21100000000007 g/mol | RDKit | |
| 354.211 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC2=C(C1)C(=NCC3=NN=C(N32)C)C=4N=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12BrN5/c1-10-20-21-15-9-19-16(13-4-2-3-7-18-13)12-8-11(17)5-6-14(12)22(10)15/h2-8H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BGRWSFIQQPVEML-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253-255 °C | CAS Common Chemistry |
| Name | 8-Bromo-1-methyl-6-(2-pyridinyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 55.96 Ų | RDKit |
| 52.45 Ų | chempirical lib | |
| LogP | 3.084220000000001 | RDKit |
| 3.0842 | RDKit | |
| Molar Refractivity | 87.37600000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 353.02760748400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
20
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 = 354.21 g/mol. Edit any field — others recompute live.
