2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone
TL;DR: 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone (CAS 892201-57-9) is a chemical compound with molecular formula C19H23BrN4O2S and molecular weight 450.07 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-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
Also Known As: 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone, (6Z)-4-bromo-6-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,4-dien-1-one, 2-{[5-(5-bromo-2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylpiperidin-1-yl)ethanone, 4-bromo-6-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,4-dien-1-one
| Molecular Formula | C19H23BrN4O2S |
|---|---|
| Molecular Weight | 450.07 g/mol |
| LogP | 3.9498 |
| Topological Polar Surface Area | 71.25 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 450.0725 |
| Heavy Atoms | 27 |
| Complexity | 831.1123 |
Chemical Identifiers
| CAS Number | 892201-57-9 |
|---|---|
| SMILES | CC1CCN(CC1)C(=O)CSC2=NN=C(N2CC=C)C3=C(C=CC(=C3)Br)O |
Product Overview
2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone (CAS 892201-57-9), with molecular formula C19H23BrN4O2S and molecular weight 450.07 g/mol. IUPAC: 2-[[5-(5-bromo-2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
Chemical Property Profile of 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone
Property Insights of 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone
The XLogP value of 3.9498 indicates that 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 71.25 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone. Following Lipinski's Rule of Five, 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone 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-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone?
The CAS number of 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone is 892201-57-9.
What is the molecular formula of 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone?
The molecular formula of 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone is C19H23BrN4O2S.
What is the molecular weight of 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone?
The molecular weight of 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone is 450.07 g/mol.
Where can I buy 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone?
You can request a quote for 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-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-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)-1-(4-methylpiperidin-1-yl)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.