(E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid
TL;DR: (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid (CAS 613230-71-0) is a chemical compound with molecular formula C21H22N4O3S and molecular weight 410.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-[(E)-[3-(4-tert-butylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
Also Known As: (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid, [3-((E)-{[3-(4-TERT-BUTYLPHENYL)-5-SULFANYL-4H-1,2,4-TRIAZOL-4-YL]IMINO}METHYL)PHENOXY]ACETIC ACID, {3-[(E)-{[3-(4-tert-butylphenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]imino}methyl]phenoxy}acetic acid, 2-[3-[(E)-[3-(4-tert-butylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
| Molecular Formula | C21H22N4O3S |
|---|---|
| Molecular Weight | 410.14 g/mol |
| LogP | 4.25079 |
| Topological Polar Surface Area | 92.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 410.14127 |
| Heavy Atoms | 29 |
| Complexity | 1092.1042 |
Chemical Identifiers
| CAS Number | 613230-71-0 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)C2=NNC(=S)N2/N=C/C3=CC(=CC=C3)OCC(=O)O |
Product Overview
(E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid (CAS 613230-71-0), with molecular formula C21H22N4O3S and molecular weight 410.14 g/mol. IUPAC: 2-[3-[(E)-[3-(4-tert-butylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid.
Chemical Property Profile of (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid
Property Insights of (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid
The XLogP value of 4.25079 indicates that (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 92.5 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid. Following Lipinski's Rule of Five, (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid 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 (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid?
The CAS number of (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid is 613230-71-0.
What is the molecular formula of (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid?
The molecular formula of (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid is C21H22N4O3S.
What is the molecular weight of (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid?
The molecular weight of (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid is 410.14 g/mol.
Where can I buy (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid?
You can request a quote for (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-2-(3-(((3-(4-(tert-butyl)phenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)phenoxy)acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.