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Molecule
8-Bromo-1-Methyl-6-Phenyl-4H-[1,2,4]Triazolo[4,3-A][1,4]Benzodiazepine
CAS: 71368-80-4 · C17H13BrN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71368-80-4
- Molecular Formula
- C17H13BrN4
- Molecular Mass
- 353.22 g/mol
Identifiers
CAS Registry Number
71368-80-4
SMILES
Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
InChI Key
KCEIOBKDDQAYCM-UHFFFAOYSA-N
InChI
InChI=1S/C17H13BrN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
Names and Synonyms
- 8-Bromo-1-Methyl-6-Phenyl-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-phenyl- Synonym
- 8-Bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine Synonym
- 8-Bromo-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.22 g/mol | CAS Common Chemistry |
| 353.22300000000007 g/mol | RDKit | |
| 353.223 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC2=C(C1)C(=NCC3=NN=C(N32)C)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C17H13BrN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KCEIOBKDDQAYCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 272.0-275 °C | CAS Common Chemistry |
| Name | 8-Bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.07 Ų | RDKit |
| 40.09 Ų | chempirical lib | |
| LogP | 3.6892200000000015 | RDKit |
| 3.6892 | RDKit | |
| Molar Refractivity | 89.58100000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1176 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 352.03235851600004 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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| 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.
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MW = 353.22 g/mol. Edit any field — others recompute live.
