![2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide structure](/static/products/861/861644-94-2.png)
2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide
TL;DR: 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide (CAS 861644-94-2) is a chemical compound with molecular formula C20H17ClN4O3S and molecular weight 428.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Also Known As: 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide, N-(1,3-benzodioxol-5-yl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide, N-(1,3-benzodioxol-5-yl)-2-{[5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide, N-(2H-1,3-benzodioxol-5-yl)-2-{[5-(3-chlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide, N-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-[5-(3-chlorophenyl)-4-prop-2-enyl(1,2,4 -triazol-3-ylthio)]acetamide
| Molecular Formula | C20H17ClN4O3S |
|---|---|
| Molecular Weight | 428.07 g/mol |
| LogP | 4.244 |
| Topological Polar Surface Area | 78.27 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 428.07098 |
| Heavy Atoms | 29 |
| Complexity | 1069.6299 |
Chemical Identifiers
| CAS Number | 861644-94-2 |
|---|---|
| SMILES | C=CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)C4=CC(=CC=C4)Cl |
Product Overview
2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide (CAS 861644-94-2), with molecular formula C20H17ClN4O3S and molecular weight 428.07 g/mol. IUPAC: N-(1,3-benzodioxol-5-yl)-2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
Chemical Property Profile of 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide
Property Insights of 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide
The XLogP value of 4.244 indicates that 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.27 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide. Following Lipinski's Rule of Five, 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide has 1 hydrogen bond donor(s) and 6 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-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide?
The CAS number of 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide is 861644-94-2.
What is the molecular formula of 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide?
The molecular formula of 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide is C20H17ClN4O3S.
What is the molecular weight of 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide?
The molecular weight of 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide is 428.07 g/mol.
Where can I buy 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide?
You can request a quote for 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)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-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl)thio)-N-(benzo[d][1,3]dioxol-5-yl)acetamide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.