![(2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate structure](/static/products/578/578002-67-2.png)
(2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
TL;DR: (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate (CAS 578002-67-2) is a chemical compound with molecular formula C19H16ClN3O3S and molecular weight 401.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
Also Known As: (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate, (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid, (E)-3-(2-((4-chlorobenzyl)oxy)phenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid, (E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
| Molecular Formula | C19H16ClN3O3S |
|---|---|
| Molecular Weight | 401.06 g/mol |
| LogP | 4.56332 |
| Topological Polar Surface Area | 88.1 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 401.0601 |
| Heavy Atoms | 27 |
| Complexity | 970.34106 |
Chemical Identifiers
| CAS Number | 578002-67-2 |
|---|---|
| SMILES | CC1=NC(=NN1)S/C(=C/C2=CC=CC=C2OCC3=CC=C(C=C3)Cl)/C(=O)O |
Product Overview
(2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate (CAS 578002-67-2), with molecular formula C19H16ClN3O3S and molecular weight 401.06 g/mol. IUPAC: (E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
Chemical Property Profile of (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
Property Insights of (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
The XLogP value of 4.56332 indicates that (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-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 88.1 Ų falls within the moderate polarity range, balancing permeability and solubility for (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate. Following Lipinski's Rule of Five, (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate has 2 hydrogen bond donor(s) and 5 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 (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
The CAS number of (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate is 578002-67-2.
What is the molecular formula of (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
The molecular formula of (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate is C19H16ClN3O3S.
What is the molecular weight of (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
The molecular weight of (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate is 401.06 g/mol.
Where can I buy (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
You can request a quote for (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-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 (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
Yes, KEHONG BIO provides custom synthesis services for (2E)-3-{2-[(4-chlorobenzyl)oxy]phenyl}-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.