![4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid structure](/static/products/956/956356-94-8.png)
4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid
TL;DR: 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid (CAS 956356-94-8) is a chemical compound with molecular formula C21H17F3N6O2S2 and molecular weight 506.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid
Also Known As: 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid, 4-[[5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid, 4-{[(5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid, 4-{[(5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoicacid
| Molecular Formula | C21H17F3N6O2S2 |
|---|---|
| Molecular Weight | 506.08 g/mol |
| LogP | 5.09102 |
| Topological Polar Surface Area | 98.72 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 506.08066 |
| Heavy Atoms | 34 |
| Complexity | 1341.4779 |
Chemical Identifiers
| CAS Number | 956356-94-8 |
|---|---|
| SMILES | CC1=NN(C(=C1)C(F)(F)F)C2=NC(=CS2)C3=NN=C(N3CC=C)SCC4=CC=C(C=C4)C(=O)O |
Product Overview
4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid (CAS 956356-94-8), with molecular formula C21H17F3N6O2S2 and molecular weight 506.08 g/mol. IUPAC: 4-[[5-[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazol-4-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid.
Chemical Property Profile of 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid
Property Insights of 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid
The XLogP value of 5.09102 indicates that 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.72 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid. Following Lipinski's Rule of Five, 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid?
The CAS number of 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid is 956356-94-8.
What is the molecular formula of 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid?
The molecular formula of 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid is C21H17F3N6O2S2.
What is the molecular weight of 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid?
The molecular weight of 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid is 506.08 g/mol.
Where can I buy 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid?
You can request a quote for 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-{[(4-allyl-5-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzenecarboxylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.