![3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid structure](/static/products/956/956357-63-4.png)
3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid
TL;DR: 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid (CAS 956357-63-4) is a chemical compound with molecular formula C21H17F3N6O3S2 and molecular weight 522.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-oxo-4-phenylbutanoic acid
Also Known As: 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid, 8X-0863, 3-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-oxo-4-phenylbutanoic acid, 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoicacid, 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl}-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid
| Molecular Formula | C21H17F3N6O3S2 |
|---|---|
| Molecular Weight | 522.08 g/mol |
| LogP | 4.26982 |
| Topological Polar Surface Area | 115.79 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 8 |
| Exact Mass | 522.07556 |
| Heavy Atoms | 35 |
| Complexity | 1380.6084 |
Chemical Identifiers
| CAS Number | 956357-63-4 |
|---|---|
| SMILES | CC1=NN(C(=C1)C(F)(F)F)C2=NC(=CS2)C3=NN=C(N3C)SC(CC(=O)O)C(=O)C4=CC=CC=C4 |
Product Overview
3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid (CAS 956357-63-4), with molecular formula C21H17F3N6O3S2 and molecular weight 522.08 g/mol. IUPAC: 3-[[4-methyl-5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]-4-oxo-4-phenylbutanoic acid.
Chemical Property Profile of 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid
Property Insights of 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid
The XLogP value of 4.26982 indicates that 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.79 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid. Following Lipinski's Rule of Five, 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid?
The CAS number of 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid is 956357-63-4.
What is the molecular formula of 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid?
The molecular formula of 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid is C21H17F3N6O3S2.
What is the molecular weight of 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid?
The molecular weight of 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid is 522.08 g/mol.
Where can I buy 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid?
You can request a quote for 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-[(4-methyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]-4-oxo-4-phenylbutanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.