Methyl 4-(((4-allyl-5-(2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)thiazol-4-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzoate CAS 956441-48-8
| CAS No. | 956441-48-8 |
| Molecular Formula | C22H19F3N6O2S2 |
| Molecular Weight | 520.55 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
Methyl 4-(((4-allyl-5-(2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)thiazol-4-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzoate (CAS 956441-48-8) is a high-purity analytical reference standard with the molecular formula C22H19F3N6O2S2 and a molecular weight of 520.55 g/mol.
Structurally, Methyl 4-(((4-allyl-5-(2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)thiazol-4-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzoate (C22H19F3N6O2S2) contains a steroid core, an amide group, a sulfone group, a hydroxyl group, an ether linkage, fluorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 15.0, corresponding to approximately 15 ring(s) or double-bond equivalent(s). With a molecular weight of 520.55 g/mol, it falls into the moderately-high-molecular-weight range. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.
This reference standard is suitable for quantitative analysis on major chromatographic platforms including HPLC, GC, LC-MS/MS, and GC-MS, serving as an external calibration standard or a system suitability test reference material.
As a certified reference material (CRM), Methyl 4-(((4-allyl-5-(2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)thiazol-4-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)benzoate meets the metrological traceability requirements of ISO/IEC 17025 laboratories. Batch-to-batch consistency is monitored via control charts to guarantee comparable assigned values across lots.
Physical & Chemical Properties
| Molecular Formula | C22H19F3N6O2S2 |
| Molecular Weight | 520.55 g/mol |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 15.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 1987 |
| Halogen Content | F-containing |
| Nitrogen Atoms | 6 |
| Sulfur Atoms | 2 |
Related Methyl Standards
- 4-(4-Allyl-5-((4-phenoxybutyl)thio)-4H-1,2,4-triazol-3-yl)-2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)thiazole (CAS 956200-81-0)
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- 3-(4-Allyl-5-((3,4-dichlorobenzyl)thio)-4H-1,2,4-triazol-3-yl)-1-(4-chlorobenzyl)pyridin-2(1H)-one (CAS 400075-04-9)
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- N-Allyl-N-Ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptane-1-Sulphonamide (CAS 67906-41-6)
- Allyl (6aS)-6-((tert-butyldimethylsilyl)oxy)-3-hydroxy-2-methoxy-14-oxo-6,6a,7,12-tetrahydrobenzo[5,6][1,4]diazepino[1,2-b]isoquinoline-5(14H)-carboxylate (CAS 1964490-03-6)
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Recommended Standards
- (2R,3R,4R,5R)-2-((Benzoyloxy)methyl)-5-thioureidotetrahydrofuran-3,4-diyl dibenzoate (CAS 71454-43-8)
- Dabrafenib Impurity 30 (CAS CATO-C4X-303330)
- SCH 54292 (CAS 188480-51-5)
- Ciprocinonide (CAS 58524-83-7)
- (S)1,5-diethyl-Piperazinone (CAS 106576-36-7)
- 3-(1,1-Dimethylallyl)-8-hydroxy-7-methoxycoumarin 61899-42-1 (CAS 61899-42-1)
- 4-Butyryl-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one (CAS 22616-35-9)
- (R)-1-(tert-Butoxycarbonyl)-2-(trifluoromethyl)pyrrolidine-2-carboxylic acid (CAS 1393524-14-5)
- 6-((3-Chloro-4-fluorophenyl)sulfonyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CAS 1448132-92-0)
- {4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methanol (CAS 262425-92-3)
- 1-(4-(4-Fluorophenoxy)phenyl)ethan-1-ol (CAS 1156737-05-1)
- N1-(4-methoxybenzyl)benzene-1,2-diamine (CAS 5729-16-8)
- 5-Methoxy-3-methyl-1H-indole-2-carbaldehyde (CAS 30464-90-5)
- Insulin Degludec Impurity 3 (CAS CATO-C4X-21573)
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