(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid
TL;DR: (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid (CAS 578746-86-8) is a chemical compound with molecular formula C15H16BrN3O4S and molecular weight 413.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
Also Known As: (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid, (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
| Molecular Formula | C15H16BrN3O4S |
|---|---|
| Molecular Weight | 413.00 g/mol |
| LogP | 3.50072 |
| Topological Polar Surface Area | 97.33 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 413.0045 |
| Heavy Atoms | 24 |
| Complexity | 776.0748 |
Chemical Identifiers
| CAS Number | 578746-86-8 |
|---|---|
| SMILES | CCOC1=C(C(=CC(=C1)/C=C(\C(=O)O)/SC2=NNC(=N2)C)Br)OC |
Product Overview
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid (CAS 578746-86-8), with molecular formula C15H16BrN3O4S and molecular weight 413.00 g/mol. IUPAC: (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
Chemical Property Profile of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid
Property Insights of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid
The XLogP value of 3.50072 indicates that (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.33 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid. Following Lipinski's Rule of Five, (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid has 2 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 (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid?
The CAS number of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid is 578746-86-8.
What is the molecular formula of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid?
The molecular formula of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid is C15H16BrN3O4S.
What is the molecular weight of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid?
The molecular weight of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid is 413.00 g/mol.
Where can I buy (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid?
You can request a quote for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.