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Molecule
[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
Identifiers
CAS Registry Number
298-93-1
SMILES
Cc1nc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)sc1C.[Br-]
InChI Key
AZKSAVLVSZKNRD-UHFFFAOYSA-M
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
Names and Synonyms
- [3-(4,5-Dimethylthiazol-2-Yl)-2,5-Diphenyltetrazolium Bromide] Synonym
- 2H-Tetrazolium, 2-(4,5-dimethyl-2-thiazolyl)-3,5-diphenyl-, bromide (1:1) Synonym
- 2H-Tetrazolium, 2-(4,5-dimethyl-2-thiazolyl)-3,5-diphenyl-, bromide Synonym
- 3-(4,5-Dimethyl-2-thiazolyl)-2,5-diphenyl-2H-tetrazolium bromide Synonym
- Methylthiazoletetrazolium Synonym
- MTT Synonym
- Thiazolyl Blue Monotetrazolium Synonym
- 2-(4,5-Dimethylthiazol-2-yl)-3,5-diphenyl-2H-tetrazolium bromide Synonym
- Thiazolyl blue Synonym
- 3-(4,5-Dimethyl-2-thiazolyl)-2,5-diphenyltetrazolium bromide Synonym
- 2,5-Diphenyl-3-(4,5-dimethylthiazol-2-yl)tetrazolium bromide Synonym
- 2,5-Diphenyl-3-(4,5-dimethylthiazol-2-yl)-2H-tetrazolium bromide Synonym
- 3-(4,5-Dimethylthiazolyl)-2,5-diphenyltetrazolium bromide Synonym
- 3-(4′,5′-Dimethyl-2-thiazolyl)-2,5-diphenyltetrazolium bromide Synonym
- MMT Tetrazolium Synonym
- Thiazolyl blue tetrazolium bromide Synonym
- 3-(4,5-Dimethylthiazolyl)-2,5-diphenyl-2H-tetrazolium bromide Synonym
- MTT tetrazolium Synonym
- Thiazolyl blue (Sigma) Synonym
- NSC 60102 Synonym
- [3-(4,5-Dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.33 g/mol | CAS Common Chemistry |
| 414.3320000000001 g/mol | RDKit | |
| 414.332 g/mol | RDKit | |
| 416.218 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 47.48 Ų | RDKit |
| 52.09 Ų | chempirical lib | |
| LogP | 0.2883399999999998 | RDKit |
| 0.2883 | RDKit | |
| Molar Refractivity | 93.47300000000004 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Ring Count | 4 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 413.03097861200007 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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20
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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 = 414.33 g/mol. Edit any field — others recompute live.
