![methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate structure](/static/products/6927/692775-86-3.webp)
methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
TL;DR: methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 692775-86-3) is a chemical compound with molecular formula C25H21N5O5S and molecular weight 503.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Also Known As: methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate, methyl 2-(2-((4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate, methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
| Molecular Formula | C25H21N5O5S |
|---|---|
| Molecular Weight | 503.13 g/mol |
| LogP | 4.419 |
| Topological Polar Surface Area | 129.25 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Exact Mass | 503.12634 |
| Heavy Atoms | 36 |
| Complexity | 1389.7375 |
Chemical Identifiers
| CAS Number | 692775-86-3 |
|---|---|
| SMILES | COC(=O)C1=CC=CC=C1NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-] |
Product Overview
methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate (CAS 692775-86-3), with molecular formula C25H21N5O5S and molecular weight 503.13 g/mol. IUPAC: methyl 2-[[2-[[4-benzyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate.
Chemical Property Profile of methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
Property Insights of methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
The XLogP value of 4.419 indicates that methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 129.25 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate. Following Lipinski's Rule of Five, methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The CAS number of methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is 692775-86-3.
What is the molecular formula of methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The molecular formula of methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is C25H21N5O5S.
What is the molecular weight of methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
The molecular weight of methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate is 503.13 g/mol.
Where can I buy methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
You can request a quote for methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-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 2-[({[4-benzyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-[({[4-benzyl-5-(4-nitrophenyl)-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.