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Molecule
2,3,5-Triphenyltetrazolium Bromide
CAS: 1096-80-6 · C19H15BrN4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1096-80-6
- Molecular Formula
- C19H15BrN4
- Molecular Mass
- 379.26 g/mol
Identifiers
CAS Registry Number
1096-80-6
SMILES
[Br-].c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1
InChI Key
YZSUTKMFUHJPNB-UHFFFAOYSA-M
InChI
InChI=1S/C19H15N4.BrH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1
Names and Synonyms
- 2,3,5-Triphenyltetrazolium Bromide Synonym
- 2H-Tetrazolium, 2,3,5-triphenyl-, bromide (1:1) Synonym
- 2H-Tetrazolium, 2,3,5-triphenyl-, bromide Synonym
- 2,3,5-Triphenyl-2H-tetrazolium bromide Synonym
- Tetrazolium, 2,3,5-triphenyl-2H-, bromide Synonym
- 2,3,5-Triphenyltetrazolium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.26 g/mol | CAS Common Chemistry |
| 379.2610000000001 g/mol | RDKit | |
| 379.261 g/mol | RDKit | |
| 380.269 g/mol | chempirical lib | |
| Canonical SMILES | [Br-].N1=C(N=[N+](C=2C=CC=CC2)N1C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H15N4.BrH/c1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;/h1-15H;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YZSUTKMFUHJPNB-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | 2,3,5-Triphenyltetrazolium bromide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 34.59 Ų | RDKit |
| LogP | 0.2150000000000003 | RDKit |
| 0.215 | RDKit | |
| Molar Refractivity | 88.32700000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 378.04800858000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 379.26 g/mol. Edit any field — others recompute live.
