(E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid
TL;DR: (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid (CAS 577997-10-5) is a chemical compound with molecular formula C16H11FN4O2S and molecular weight 342.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Also Known As: (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid, 4-(((3-(4-F-PH)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)METHYL)BENZOIC ACID, 4-(((3-(4-Fluorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid, 4-[[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic Acid, 4-{(1E)-2-[5-(4-fluorophenyl)-3-sulfanyl(1,2,4-triazol-4-yl)]-2-azavinyl}benzo ic acid
| Molecular Formula | C16H11FN4O2S |
|---|---|
| Molecular Weight | 342.06 g/mol |
| LogP | 3.32719 |
| Topological Polar Surface Area | 83.27 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 342.0587 |
| Heavy Atoms | 24 |
| Complexity | 958.99255 |
Chemical Identifiers
| CAS Number | 577997-10-5 |
|---|---|
| SMILES | C1=CC(=CC=C1/C=N/N2C(=NNC2=S)C3=CC=C(C=C3)F)C(=O)O |
Product Overview
(E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid (CAS 577997-10-5), with molecular formula C16H11FN4O2S and molecular weight 342.06 g/mol. IUPAC: 4-[(E)-[3-(4-fluorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
Chemical Property Profile of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid
Property Insights of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid
The XLogP value of 3.32719 indicates that (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 83.27 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid. Following Lipinski's Rule of Five, (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid has 2 hydrogen bond donor(s) and 4 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-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid?
The CAS number of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid is 577997-10-5.
What is the molecular formula of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid?
The molecular formula of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid is C16H11FN4O2S.
What is the molecular weight of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid?
The molecular weight of (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid is 342.06 g/mol.
Where can I buy (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid?
You can request a quote for (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)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-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-(((3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)imino)methyl)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.