![4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid structure](/static/products/5794/579442-80-1.webp)
4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid
TL;DR: 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid (CAS 579442-80-1) is a chemical compound with molecular formula C16H14N4O2S and molecular weight 326.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid
Also Known As: 4-[(4-amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid, 4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic Acid, 4-(((4-amino-5-phenyl-4H-1,2,4-triazol-3-yl)thio)methyl)benzoic acid
| Molecular Formula | C16H14N4O2S |
|---|---|
| Molecular Weight | 326.08 g/mol |
| LogP | 2.6494 |
| Topological Polar Surface Area | 94.03 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 326.08374 |
| Heavy Atoms | 23 |
| Complexity | 815.85645 |
Chemical Identifiers
| CAS Number | 579442-80-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=NN=C(N2N)SCC3=CC=C(C=C3)C(=O)O |
Product Overview
4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid (CAS 579442-80-1), with molecular formula C16H14N4O2S and molecular weight 326.08 g/mol. IUPAC: 4-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid.
Chemical Property Profile of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid
Property Insights of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid
The XLogP value of 2.6494 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid. The TPSA of 94.03 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid. Following Lipinski's Rule of Five, 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic 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 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid?
The CAS number of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid is 579442-80-1.
What is the molecular formula of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid?
The molecular formula of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid is C16H14N4O2S.
What is the molecular weight of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid?
The molecular weight of 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid is 326.08 g/mol.
Where can I buy 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid?
You can request a quote for 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)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 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-[(4-Amino-5-phenyl-1,2,4-triazol-3-ylthio)methyl]benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.