2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide
TL;DR: 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide (CAS 835896-46-3) is a chemical compound with molecular formula C17H14BrN5O4S and molecular weight 463.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
Also Known As: 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide, 2-[[(5Z)-5-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methyl-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide, 2-[[5-(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)-4-methyl-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide, 2-{[5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-nitrophenyl)acetamide
| Molecular Formula | C17H14BrN5O4S |
|---|---|
| Molecular Weight | 463.00 g/mol |
| LogP | 3.5892 |
| Topological Polar Surface Area | 123.18 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 462.995 |
| Heavy Atoms | 28 |
| Complexity | 1038.5271 |
Chemical Identifiers
| CAS Number | 835896-46-3 |
|---|---|
| SMILES | CN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C3=C(C=CC(=C3)Br)O |
Product Overview
2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide (CAS 835896-46-3), with molecular formula C17H14BrN5O4S and molecular weight 463.00 g/mol. IUPAC: 2-[[5-(5-bromo-2-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
Chemical Property Profile of 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide
Property Insights of 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide
The XLogP value of 3.5892 indicates that 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 123.18 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide. Following Lipinski's Rule of Five, 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide 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 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide?
The CAS number of 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide is 835896-46-3.
What is the molecular formula of 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide?
The molecular formula of 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide is C17H14BrN5O4S.
What is the molecular weight of 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide?
The molecular weight of 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide is 463.00 g/mol.
Where can I buy 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide?
You can request a quote for 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide?
Yes, KEHONG BIO provides custom synthesis services for 2-((5-(5-bromo-2-hydroxyphenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-(4-nitrophenyl)acetamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.