4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID
TL;DR: 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID (CAS 478254-40-9) is a chemical compound with molecular formula C16H11ClN4O2S and molecular weight 358.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-[3-(2-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Also Known As: 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID, 4-(((3-(2-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoic acid, 4-(((3-(2-Chlorophenyl)-5-thioxo-1H-1,2,4-triazol-4(5H)-yl)imino)methyl)benzoicacid, 4-{(1E)-2-[5-(2-chlorophenyl)-3-sulfanyl(1,2,4-triazol-4-yl)]-2-azavinyl}benzo ic acid
| Molecular Formula | C16H11ClN4O2S |
|---|---|
| Molecular Weight | 358.03 g/mol |
| LogP | 3.84149 |
| Topological Polar Surface Area | 83.27 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 358.0291 |
| Heavy Atoms | 24 |
| Complexity | 976.24255 |
Chemical Identifiers
| CAS Number | 478254-40-9 |
|---|---|
| SMILES | C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(=O)O)Cl |
Product Overview
4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID (CAS 478254-40-9), with molecular formula C16H11ClN4O2S and molecular weight 358.03 g/mol. IUPAC: 4-[(E)-[3-(2-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoic acid.
Chemical Property Profile of 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID
Property Insights of 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID
The XLogP value of 3.84149 indicates that 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)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 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID. Following Lipinski's Rule of Five, 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)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 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID?
The CAS number of 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID is 478254-40-9.
What is the molecular formula of 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID?
The molecular formula of 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID is C16H11ClN4O2S.
What is the molecular weight of 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID?
The molecular weight of 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID is 358.03 g/mol.
Where can I buy 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID?
You can request a quote for 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID?
Yes, KEHONG BIO provides custom synthesis services for 4-(((3-(2-CHLOROPHENYL)-5-MERCAPTO-4H-1,2,4-TRIAZOL-4-YL)IMINO)ME)BENZOIC ACID and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.