![4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid structure](/static/products/7082/708252-11-3.webp)
4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
TL;DR: 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid (CAS 708252-11-3) is a chemical compound with molecular formula C21H20N4O3S and molecular weight 408.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
Also Known As: 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid, 4-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic Acid, 4-(2-((4-allyl-5-(o-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoic acid, 4-(2-{[5-(2-METHYLPHENYL)-4-(PROP-2-EN-1-YL)-1,2,4-TRIAZOL-3-YL]SULFANYL}ACETAMIDO)BENZOIC ACID
| Molecular Formula | C21H20N4O3S |
|---|---|
| Molecular Weight | 408.13 g/mol |
| LogP | 3.86852 |
| Topological Polar Surface Area | 97.11 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 8 |
| Exact Mass | 408.1256 |
| Heavy Atoms | 29 |
| Complexity | 1044.3347 |
Chemical Identifiers
| CAS Number | 708252-11-3 |
|---|---|
| SMILES | CC1=CC=CC=C1C2=NN=C(N2CC=C)SCC(=O)NC3=CC=C(C=C3)C(=O)O |
Product Overview
4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid (CAS 708252-11-3), with molecular formula C21H20N4O3S and molecular weight 408.13 g/mol. IUPAC: 4-[[2-[[5-(2-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
Chemical Property Profile of 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
Property Insights of 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
The XLogP value of 3.86852 indicates that 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.11 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid. Following Lipinski's Rule of Five, 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid has 2 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-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
The CAS number of 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is 708252-11-3.
What is the molecular formula of 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
The molecular formula of 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is C21H20N4O3S.
What is the molecular weight of 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
The molecular weight of 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is 408.13 g/mol.
Where can I buy 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
You can request a quote for 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-[({[5-(2-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.