![methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate structure](/static/products/7019/701972-75-0.webp)
methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
TL;DR: methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 701972-75-0) is a chemical compound with molecular formula C22H22N4O3S and molecular weight 422.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, methyl 2-(2-((4-allyl-5-(m-tolyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, methyl 2-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
| Molecular Formula | C22H22N4O3S |
|---|---|
| Molecular Weight | 422.14 g/mol |
| LogP | 3.95692 |
| Topological Polar Surface Area | 86.11 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 422.14127 |
| Heavy Atoms | 30 |
| Complexity | 1077.7495 |
Chemical Identifiers
| CAS Number | 701972-75-0 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C2=NN=C(N2CC=C)SCC(=O)NC3=CC=CC=C3C(=O)OC |
Product Overview
methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 701972-75-0), with molecular formula C22H22N4O3S and molecular weight 422.14 g/mol. IUPAC: methyl 2-[[2-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
Property Insights of methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
The XLogP value of 3.95692 indicates that methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-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 86.11 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate. Following Lipinski's Rule of Five, methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate has 1 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 methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The CAS number of methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is 701972-75-0.
What is the molecular formula of methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The molecular formula of methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is C22H22N4O3S.
What is the molecular weight of methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The molecular weight of methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is 422.14 g/mol.
Where can I buy methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
You can request a quote for methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-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-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-[({[5-(3-methylphenyl)-4-(prop-2-en-1-yl)-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.