![2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone structure](/static/products/827/827591-39-9.png)
2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone
TL;DR: 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone (CAS 827591-39-9) is a chemical compound with molecular formula C17H13BrN4O3S and molecular weight 431.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone
Also Known As: 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone, 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone, 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-benzo[1,3]dioxol-5-yl-ethanone, 2-[[4-Amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]thio]-1-(1,3-benzodioxol-5-yl)ethanone, 2-{[4-AMINO-5-(4-BROMOPHENYL)-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}-1-(1,3-BENZODIOXOL-5-YL)-1-ETHANONE
| Molecular Formula | C17H13BrN4O3S |
|---|---|
| Molecular Weight | 431.99 g/mol |
| LogP | 3.1251 |
| Topological Polar Surface Area | 92.26 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 431.98917 |
| Heavy Atoms | 26 |
| Complexity | 974.6394 |
Chemical Identifiers
| CAS Number | 827591-39-9 |
|---|---|
| SMILES | C1OC2=C(O1)C=C(C=C2)C(=O)CSC3=NN=C(N3N)C4=CC=C(C=C4)Br |
Product Overview
2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone (CAS 827591-39-9), with molecular formula C17H13BrN4O3S and molecular weight 431.99 g/mol. IUPAC: 2-[[4-amino-5-(4-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3-benzodioxol-5-yl)ethanone.
Chemical Property Profile of 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone
Property Insights of 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone
The XLogP value of 3.1251 indicates that 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 92.26 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone. Following Lipinski's Rule of Five, 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone has 1 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-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone?
The CAS number of 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone is 827591-39-9.
What is the molecular formula of 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone?
The molecular formula of 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone is C17H13BrN4O3S.
What is the molecular weight of 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone?
The molecular weight of 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone is 431.99 g/mol.
Where can I buy 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone?
You can request a quote for 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-{[4-amino-5-(4-bromophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(1,3-benzodioxol-5-yl)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.