![methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate structure](/static/products/6944/694468-28-5.webp)
methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
TL;DR: methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 694468-28-5) is a chemical compound with molecular formula C22H22ClN5O4S and molecular weight 487.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-chloro-5-[[2-[[4-methyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, methyl 2-chloro-5-(2-((4-methyl-5-((2-methylbenzamido)methyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, methyl 2-chloro-5-[[2-[[4-methyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate, METHYL 2-CHLORO-5-{2-[(4-METHYL-5-{[(2-METHYLPHENYL)FORMAMIDO]METHYL}-1,2,4-TRIAZOL-3-YL)SULFANYL]ACETAMIDO}BENZOATE
| Molecular Formula | C22H22ClN5O4S |
|---|---|
| Molecular Weight | 487.11 g/mol |
| LogP | 3.22432 |
| Topological Polar Surface Area | 115.21 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 8 |
| Exact Mass | 487.1081 |
| Heavy Atoms | 33 |
| Complexity | 1197.2793 |
Chemical Identifiers
| CAS Number | 694468-28-5 |
|---|---|
| SMILES | CC1=CC=CC=C1C(=O)NCC2=NN=C(N2C)SCC(=O)NC3=CC(=C(C=C3)Cl)C(=O)OC |
Product Overview
methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 694468-28-5), with molecular formula C22H22ClN5O4S and molecular weight 487.11 g/mol. IUPAC: methyl 2-chloro-5-[[2-[[4-methyl-5-[[(2-methylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
Property Insights of methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
The XLogP value of 3.22432 indicates that methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 115.21 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate. Following Lipinski's Rule of Five, methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate has 2 hydrogen bond donor(s) and 7 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 methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The CAS number of methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is 694468-28-5.
What is the molecular formula of methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The molecular formula of methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is C22H22ClN5O4S.
What is the molecular weight of methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The molecular weight of methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is 487.11 g/mol.
Where can I buy methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
You can request a quote for methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-chloro-5-[({[4-methyl-5-({[(2-methylphenyl)carbonyl]amino}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.