![(2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate structure](/static/products/586/586985-90-2.png)
(2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
TL;DR: (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate (CAS 586985-90-2) is a chemical compound with molecular formula C20H18FN3O4S and molecular weight 415.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(Z)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
Also Known As: (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate, (Z)-3-(4-((2-fluorobenzyl)oxy)-3-methoxyphenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid, (Z)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
| Molecular Formula | C20H18FN3O4S |
|---|---|
| Molecular Weight | 415.10 g/mol |
| LogP | 4.05762 |
| Topological Polar Surface Area | 97.33 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 415.10022 |
| Heavy Atoms | 29 |
| Complexity | 1051.7104 |
Chemical Identifiers
| CAS Number | 586985-90-2 |
|---|---|
| SMILES | CC1=NC(=NN1)S/C(=C\C2=CC(=C(C=C2)OCC3=CC=CC=C3F)OC)/C(=O)O |
Product Overview
(2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate (CAS 586985-90-2), with molecular formula C20H18FN3O4S and molecular weight 415.10 g/mol. IUPAC: (Z)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
Chemical Property Profile of (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
Property Insights of (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
The XLogP value of 4.05762 indicates that (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate 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 (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate. Following Lipinski's Rule of Five, (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate 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 (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
The CAS number of (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate is 586985-90-2.
What is the molecular formula of (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
The molecular formula of (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate is C20H18FN3O4S.
What is the molecular weight of (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
The molecular weight of (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate is 415.10 g/mol.
Where can I buy (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
You can request a quote for (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
Yes, KEHONG BIO provides custom synthesis services for (2Z)-3-{4-[(2-fluorobenzyl)oxy]-3-methoxyphenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.