![methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate structure](/static/products/5777/577763-96-3.webp)
methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
TL;DR: methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 577763-96-3) is a chemical compound with molecular formula C18H16FN5O3S and molecular weight 401.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 4-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, methyl 4-(2-((4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, methyl 4-{2-[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-ylthio]acetylamino}ben zoate, methyl 4-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
| Molecular Formula | C18H16FN5O3S |
|---|---|
| Molecular Weight | 401.10 g/mol |
| LogP | 2.3154 |
| Topological Polar Surface Area | 112.13 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 401.0958 |
| Heavy Atoms | 28 |
| Complexity | 989.4606 |
Chemical Identifiers
| CAS Number | 577763-96-3 |
|---|---|
| SMILES | COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CC=C(C=C3)F |
Product Overview
methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 577763-96-3), with molecular formula C18H16FN5O3S and molecular weight 401.10 g/mol. IUPAC: methyl 4-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
Property Insights of methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
The XLogP value of 2.3154 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate. The TPSA of 112.13 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate. Following Lipinski's Rule of Five, methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate has 2 hydrogen bond donor(s) and 7 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 methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The CAS number of methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is 577763-96-3.
What is the molecular formula of methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The molecular formula of methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is C18H16FN5O3S.
What is the molecular weight of methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The molecular weight of methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is 401.10 g/mol.
Where can I buy methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
You can request a quote for methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 4-[({[4-amino-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.