![{[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid structure](/static/products/5370/537016-60-7.webp)
{[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
TL;DR: {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid (CAS 537016-60-7) is a chemical compound with molecular formula C17H21N3O2S and molecular weight 331.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
Also Known As: [4-Allyl-5-(4-tert-butyl-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid|{[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid|2-((4-allyl-5-(4-(tert-butyl)phenyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid|2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid|2-{5-[4-(tert-butyl)phenyl]-4-prop-2-enyl-1,2,4-triazol-3-ylthio}acetic acid|2-{[5-(4-tert-butylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid|SMR000046314|MLS000083144|MLS002584040
| Molecular Formula | C17H21N3O2S |
|---|---|
| Molecular Weight | 331.14 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 93.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 331.13544 |
| Heavy Atoms | 23 |
| Complexity | 417.0 |
Chemical Identifiers
| CAS Number | 537016-60-7 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)O |
| InChIKey | SFSJFBHOBPJFND-UHFFFAOYSA-N |
Product Overview
{[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid (CAS 537016-60-7), with molecular formula C17H21N3O2S and molecular weight 331.14 g/mol. IUPAC: 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
Chemical Property Profile of {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
Property Insights of {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid
The XLogP value of 3.9 indicates that {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 93.3 Ų falls within the moderate polarity range, balancing permeability and solubility for {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid. Following Lipinski's Rule of Five, {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid has 1 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid?
The CAS number of {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid is 537016-60-7.
What is the molecular formula of {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid?
The molecular formula of {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid is C17H21N3O2S.
What is the molecular weight of {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid?
The molecular weight of {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid is 331.14 g/mol.
Where can I buy {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid?
You can request a quote for {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid?
Yes, KEHONG BIO provides custom synthesis services for {[4-allyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.