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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
Names and Synonyms:
8-Bromo-1-Methyl-6-Phenyl-4H-[1,2,4]Triazolo[4,3-A][1,4]Benzodiazepine
4H-[1,2,4]Triazolo[4,3-a][1,4]benzodiazepine, 8-bromo-1-methyl-6-phenyl-
8-Bromo-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
8-Bromo-1-methyl-6-phenyl-4H-s-triazolo[4,3-a][1,4]benzodiazepine
Identifiers:
SMILES:
Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccc1)=NC2
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
Key Properties
Melting Point
272.0-275 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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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 | 353.22 g/mol | CAS Common Chemistry |
| 353.22300000000007 g/mol | RDKit | |
| 352.03235851600004 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.07 Ų | RDKit |
| LogP | 3.6892200000000015 | RDKit |
| Molar Refractivity | 89.58100000000002 | RDKit |
