(E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid
TL;DR: (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid (CAS 578000-29-0) is a chemical compound with molecular formula C20H17N3O5S and molecular weight 411.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]phenoxy]methyl]benzoic acid
Also Known As: (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid, (2E)-3-{4-[(4-carboxybenzyl)oxy]phenyl}-2-[(3-methyl-1H-1,2,4-triazol-4-ium-5-yl)sulfanyl]prop-2-enoate, 4-[[4-[(E)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-oxidanyl-3-oxidanylidene-prop-1-enyl]phenoxy]methyl]benzoic acid, 4-[[4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]phenoxy]methyl]benzoic acid, 4-[[4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]ethenyl]phenoxy]methyl]benzoic acid
| Molecular Formula | C20H17N3O5S |
|---|---|
| Molecular Weight | 411.09 g/mol |
| LogP | 3.60812 |
| Topological Polar Surface Area | 125.4 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 411.0889 |
| Heavy Atoms | 29 |
| Complexity | 1042.7384 |
Chemical Identifiers
| CAS Number | 578000-29-0 |
|---|---|
| SMILES | CC1=NC(=NN1)S/C(=C/C2=CC=C(C=C2)OCC3=CC=C(C=C3)C(=O)O)/C(=O)O |
Product Overview
(E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid (CAS 578000-29-0), with molecular formula C20H17N3O5S and molecular weight 411.09 g/mol. IUPAC: 4-[[4-[(E)-2-carboxy-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethenyl]phenoxy]methyl]benzoic acid.
Chemical Property Profile of (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid
Property Insights of (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid
The XLogP value of 3.60812 indicates that (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 125.4 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid. Following Lipinski's Rule of Five, (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid has 3 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)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid?
The CAS number of (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid is 578000-29-0.
What is the molecular formula of (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid?
The molecular formula of (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid is C20H17N3O5S.
What is the molecular weight of (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid?
The molecular weight of (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid is 411.09 g/mol.
Where can I buy (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid?
You can request a quote for (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-((4-(2-carboxy-2-((5-methyl-4H-1,2,4-triazol-3-yl)thio)vinyl)phenoxy)methyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.