2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide
TL;DR: 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide (CAS 701941-33-5) is a chemical compound with molecular formula C21H21BrN4O2S and molecular weight 472.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Also Known As: 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide, N-(2-bromo-4,5-dimethylphenyl)-2-{[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide, N-(2-bromo-4,5-dimethylphenyl)-2-[[(5Z)-5-(6-oxocyclohexa-2,4-dien-1-ylidene)-4-prop-2-enyl-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide, N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(6-oxocyclohexa-2,4-dien-1-ylidene)-4-prop-2-enyl-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
| Molecular Formula | C21H21BrN4O2S |
|---|---|
| Molecular Weight | 472.06 g/mol |
| LogP | 4.94684 |
| Topological Polar Surface Area | 80.04 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 472.05685 |
| Heavy Atoms | 29 |
| Complexity | 1064.8298 |
Chemical Identifiers
| CAS Number | 701941-33-5 |
|---|---|
| SMILES | CC1=CC(=C(C=C1C)Br)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=C3O |
Product Overview
2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide (CAS 701941-33-5), with molecular formula C21H21BrN4O2S and molecular weight 472.06 g/mol. IUPAC: N-(2-bromo-4,5-dimethylphenyl)-2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
Chemical Property Profile of 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide
Property Insights of 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide
The XLogP value of 4.94684 indicates that 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 80.04 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide. Following Lipinski's Rule of Five, 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide 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 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide?
The CAS number of 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide is 701941-33-5.
What is the molecular formula of 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide?
The molecular formula of 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide is C21H21BrN4O2S.
What is the molecular weight of 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide?
The molecular weight of 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide is 472.06 g/mol.
Where can I buy 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide?
You can request a quote for 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(2-bromo-4,5-dimethylphenyl)acetamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.