![(2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate structure](/static/products/578/578749-84-5.png)
(2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
TL;DR: (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate (CAS 578749-84-5) is a chemical compound with molecular formula C16H14ClN3O4S and molecular weight 379.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
Also Known As: (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate, (E)-3-(3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl)-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)acrylic acid, (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
| Molecular Formula | C16H14ClN3O4S |
|---|---|
| Molecular Weight | 379.04 g/mol |
| LogP | 3.00492 |
| Topological Polar Surface Area | 97.33 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 379.03937 |
| Heavy Atoms | 25 |
| Complexity | 857.5501 |
Chemical Identifiers
| CAS Number | 578749-84-5 |
|---|---|
| SMILES | CC1=NC(=NN1)S/C(=C/C2=CC(=C(C(=C2)Cl)OCC#C)OC)/C(=O)O |
Product Overview
(2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate (CAS 578749-84-5), with molecular formula C16H14ClN3O4S and molecular weight 379.04 g/mol. IUPAC: (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
Chemical Property Profile of (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
Property Insights of (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate
The XLogP value of 3.00492 indicates that (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)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 97.33 Ų falls within the moderate polarity range, balancing permeability and solubility for (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)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-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-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 (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
The CAS number of (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate is 578749-84-5.
What is the molecular formula of (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
The molecular formula of (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate is C16H14ClN3O4S.
What is the molecular weight of (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate?
The molecular weight of (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)phenyl]-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate is 379.04 g/mol.
Where can I buy (2E)-3-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)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-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)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-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)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-[3-chloro-5-methoxy-4-(prop-2-yn-1-yloxy)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.