A3057/0129131
TL;DR: A3057/0129131 (CAS 539808-90-7) is a chemical compound with molecular formula C27H27N5O5S and molecular weight 533.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
Also Known As: A3057/0129131, 2-{[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-ethoxy-2-nitrophenyl)acetamide, 2-((4-(2,4-DIMETHYLPHENYL)-5-(PHENOXYMETHYL)-4H-1,2,4-TRIAZOL-3-YL)SULFANYL)-N-(4-ETHOXY-2-NITROPHENYL)ACETAMIDE, 2-((4-(2,4-Dimethylphenyl)-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl)thio)-N-(4-ethoxy-2-nitrophenyl)acetamide, 2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
| Molecular Formula | C27H27N5O5S |
|---|---|
| Molecular Weight | 533.17 g/mol |
| LogP | 5.50084 |
| Topological Polar Surface Area | 121.41 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 11 |
| Exact Mass | 533.1733 |
| Heavy Atoms | 38 |
| Complexity | 1441.3064 |
Chemical Identifiers
| CAS Number | 539808-90-7 |
|---|---|
| SMILES | CCOC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=C(C=C3)C)C)COC4=CC=CC=C4)[N+](=O)[O-] |
Product Overview
A3057/0129131 (CAS 539808-90-7), with molecular formula C27H27N5O5S and molecular weight 533.17 g/mol. IUPAC: 2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide.
Chemical Property Profile of A3057/0129131
Property Insights of A3057/0129131
The XLogP value of 5.50084 indicates that A3057/0129131 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 121.41 Ų falls within the moderate polarity range, balancing permeability and solubility for A3057/0129131. Following Lipinski's Rule of Five, A3057/0129131 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 A3057/0129131?
The CAS number of A3057/0129131 is 539808-90-7.
What is the molecular formula of A3057/0129131?
The molecular formula of A3057/0129131 is C27H27N5O5S.
What is the molecular weight of A3057/0129131?
The molecular weight of A3057/0129131 is 533.17 g/mol.
Where can I buy A3057/0129131?
You can request a quote for A3057/0129131 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for A3057/0129131?
Yes, KEHONG BIO provides custom synthesis services for A3057/0129131 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.