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[3-(4,5-Dimethylthiazol-2-Yl)-2,5-Diphenyltetrazolium Bromide]
CAS: 298-93-1 | C18H16BrN5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
298-93-1
Molecular Formula:
C18H16BrN5S
Molecular Mass:
414.33 g/mol
Names and Synonyms:
[3-(4,5-Dimethylthiazol-2-Yl)-2,5-Diphenyltetrazolium Bromide]
2H-Tetrazolium, 2-(4,5-dimethyl-2-thiazolyl)-3,5-diphenyl-, bromide (1:1)
2H-Tetrazolium, 2-(4,5-dimethyl-2-thiazolyl)-3,5-diphenyl-, bromide
3-(4,5-Dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide
Methylthiazoletetrazolium
MTT
Thiazolyl Blue Monotetrazolium
2-(4,5-Dimethylthiazol-2-yl)-3,5-diphenyl-2H-tetrazolium bromide
Thiazolyl blue
3-(4,5-Dimethyl-2-thiazolyl)-2,5-diphenyltetrazolium bromide
2,5-Diphenyl-3-(4,5-dimethylthiazol-2-yl)tetrazolium bromide
2,5-Diphenyl-3-(4,5-dimethylthiazol-2-yl)-2H-tetrazolium bromide
3-(4,5-Dimethylthiazolyl)-2,5-diphenyltetrazolium bromide
3-(4′,5′-Dimethyl-2-thiazolyl)-2,5-diphenyltetrazolium bromide
MMT Tetrazolium
Thiazolyl blue tetrazolium bromide
3-(4,5-Dimethylthiazolyl)-2,5-diphenyl-2H-tetrazolium bromide
MTT tetrazolium
Thiazolyl blue (Sigma)
NSC 60102
[3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide]
Identifiers:
SMILES:
Cc1nc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)sc1C.[Br-]
InChI:
InChI=1S/C18H16N5S.BrH/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16;/h3-12H,1-2H3;1H/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 | 414.33 g/mol | CAS Common Chemistry |
| 414.3320000000001 g/mol | RDKit | |
| 413.03097861200007 g/mol | RDKit | |
| Canonical SMILES | [Br-].N1=C(SC(=C1C)C)N2N=C(N=[N+]2C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16N5S.BrH/c1-13-14(2)24-18(19-13)23-21-17(15-9-5-3-6-10-15)20-22(23)16-11-7-4-8-12-16;/h3-12H,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=AZKSAVLVSZKNRD-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | [3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide] | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 47.48 Ų | RDKit |
| LogP | 0.2883399999999998 | RDKit |
| Molar Refractivity | 93.47300000000004 | RDKit |
