![3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid structure](/static/products/6937/693798-08-2.webp)
3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
TL;DR: 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid (CAS 693798-08-2) is a chemical compound with molecular formula C22H23N5O4S and molecular weight 453.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[2-[[4-methyl-5-[1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
Also Known As: 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid, 3-(2-((4-methyl-5-(1-(4-methylbenzamido)ethyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoic acid, 3-[[2-[[4-methyl-5-[1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
| Molecular Formula | C22H23N5O4S |
|---|---|
| Molecular Weight | 453.15 g/mol |
| LogP | 3.04352 |
| Topological Polar Surface Area | 126.21 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 453.14706 |
| Heavy Atoms | 32 |
| Complexity | 1143.4779 |
Chemical Identifiers
| CAS Number | 693798-08-2 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)NC(C)C2=NN=C(N2C)SCC(=O)NC3=CC=CC(=C3)C(=O)O |
Product Overview
3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid (CAS 693798-08-2), with molecular formula C22H23N5O4S and molecular weight 453.15 g/mol. IUPAC: 3-[[2-[[4-methyl-5-[1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
Chemical Property Profile of 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
Property Insights of 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
The XLogP value of 3.04352 indicates that 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-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 126.21 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid. Following Lipinski's Rule of Five, 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid has 3 hydrogen bond donor(s) and 6 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 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
The CAS number of 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is 693798-08-2.
What is the molecular formula of 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
The molecular formula of 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is C22H23N5O4S.
What is the molecular weight of 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
The molecular weight of 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is 453.15 g/mol.
Where can I buy 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
You can request a quote for 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-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 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-[({[4-methyl-5-(1-{[(4-methylphenyl)carbonyl]amino}ethyl)-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.