![3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid structure](/static/products/6944/694468-97-8.webp)
3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
TL;DR: 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid (CAS 694468-97-8) is a chemical compound with molecular formula C22H23N5O6S and molecular weight 485.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
Also Known As: 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid, 3-(2-((5-((3,4-dimethoxybenzamido)methyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoic acid, 3-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid, 3-{2-[(5-{[(3,4-DIMETHOXYPHENYL)FORMAMIDO]METHYL}-4-METHYL-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETAMIDO}BENZOIC ACID
| Molecular Formula | C22H23N5O6S |
|---|---|
| Molecular Weight | 485.14 g/mol |
| LogP | 2.1913 |
| Topological Polar Surface Area | 144.67 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 10 |
| Exact Mass | 485.1369 |
| Heavy Atoms | 34 |
| Complexity | 1212.2458 |
Chemical Identifiers
| CAS Number | 694468-97-8 |
|---|---|
| SMILES | CN1C(=NN=C1SCC(=O)NC2=CC=CC(=C2)C(=O)O)CNC(=O)C3=CC(=C(C=C3)OC)OC |
Product Overview
3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid (CAS 694468-97-8), with molecular formula C22H23N5O6S and molecular weight 485.14 g/mol. IUPAC: 3-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid.
Chemical Property Profile of 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
Property Insights of 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
The XLogP value of 2.1913 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid. The TPSA of 144.67 Ų indicates high polarity, suggesting 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid has 3 hydrogen bond donor(s) and 8 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-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
The CAS number of 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is 694468-97-8.
What is the molecular formula of 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
The molecular formula of 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is C22H23N5O6S.
What is the molecular weight of 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
The molecular weight of 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid is 485.14 g/mol.
Where can I buy 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
You can request a quote for 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-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-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 3-[({[5-({[(3,4-dimethoxyphenyl)carbonyl]amino}methyl)-4-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.