2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide
TL;DR: 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide (CAS 849005-59-0) is a chemical compound with molecular formula C21H21FN4O2S and molecular weight 412.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(3-fluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Also Known As: 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide, N-(3-fluorophenyl)-2-({5-[(4-methylphenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide, N-(3-fluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide, N-(3-fluorophenyl)-2-{[5-(4-methylphenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide, N-(3-fluorophenyl)-2-{5-[(4-methylphenoxy)methyl]-4-prop-2-enyl(1,2,4-triazol- 3-ylthio)}acetamide
| Molecular Formula | C21H21FN4O2S |
|---|---|
| Molecular Weight | 412.14 g/mol |
| LogP | 4.22142 |
| Topological Polar Surface Area | 69.04 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 9 |
| Exact Mass | 412.13693 |
| Heavy Atoms | 29 |
| Complexity | 988.6011 |
Chemical Identifiers
| CAS Number | 849005-59-0 |
|---|---|
| SMILES | CC1=CC=C(C=C1)OCC2=NN=C(N2CC=C)SCC(=O)NC3=CC(=CC=C3)F |
Product Overview
2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide (CAS 849005-59-0), with molecular formula C21H21FN4O2S and molecular weight 412.14 g/mol. IUPAC: N-(3-fluorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
Chemical Property Profile of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide
Property Insights of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide
The XLogP value of 4.22142 indicates that 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.04 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide. Following Lipinski's Rule of Five, 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide has 1 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-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide?
The CAS number of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide is 849005-59-0.
What is the molecular formula of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide?
The molecular formula of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide is C21H21FN4O2S.
What is the molecular weight of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide?
The molecular weight of 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide is 412.14 g/mol.
Where can I buy 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide?
You can request a quote for 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)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-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-allyl-5-((p-tolyloxy)methyl)-4H-1,2,4-triazol-3-yl)thio)-N-(3-fluorophenyl)acetamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.