![3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid structure](/static/products/6932/693269-71-5.webp)
3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
TL;DR: 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid (CAS 693269-71-5) is a chemical compound with molecular formula C21H21N5O4S and molecular weight 439.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
Also Known As: 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid, 3-(2-((4-methyl-5-((3-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoic acid, 3-[[2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid, 3-{2-[(4-METHYL-5-{[(3-METHYLPHENYL)FORMAMIDO]METHYL}-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETAMIDO}BENZOIC ACID
| Molecular Formula | C21H21N5O4S |
|---|---|
| Molecular Weight | 439.13 g/mol |
| LogP | 2.48252 |
| Topological Polar Surface Area | 126.21 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 439.13144 |
| Heavy Atoms | 31 |
| Complexity | 1128.4628 |
Chemical Identifiers
| CAS Number | 693269-71-5 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C(=O)NCC2=NN=C(N2C)SCC(=O)NC3=CC=CC(=C3)C(=O)O |
Product Overview
3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid (CAS 693269-71-5), with molecular formula C21H21N5O4S and molecular weight 439.13 g/mol. IUPAC: 3-[[2-[[4-methyl-5-[[(3-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
Chemical Property Profile of 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
Property Insights of 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
The XLogP value of 2.48252 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid. The TPSA of 126.21 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid. Following Lipinski's Rule of Five, 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-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-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
The CAS number of 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is 693269-71-5.
What is the molecular formula of 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
The molecular formula of 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is C21H21N5O4S.
What is the molecular weight of 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
The molecular weight of 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is 439.13 g/mol.
Where can I buy 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
You can request a quote for 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-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-({[(3-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-[({[4-methyl-5-({[(3-methylphenyl)carbonyl]amino}methyl)-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.