2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone
TL;DR: 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone (CAS 879458-14-7) is a chemical compound with molecular formula C20H17FN6OS and molecular weight 408.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
Also Known As: 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone, 2-({4-amino-5-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-methylphenyl)ethanone, 2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone, 2-{4-amino-5-[3-(4-fluorophenyl)pyrazol-5-yl](1,2,4-triazol-3-ylthio)}-1-(4-me thylphenyl)ethan-1-one
| Molecular Formula | C20H17FN6OS |
|---|---|
| Molecular Weight | 408.12 g/mol |
| LogP | 3.47152 |
| Topological Polar Surface Area | 102.48 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 408.11685 |
| Heavy Atoms | 29 |
| Complexity | 1150.6954 |
Chemical Identifiers
| CAS Number | 879458-14-7 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2N)C3=CC(=NN3)C4=CC=C(C=C4)F |
Product Overview
2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone (CAS 879458-14-7), with molecular formula C20H17FN6OS and molecular weight 408.12 g/mol. IUPAC: 2-[[4-amino-5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone.
Chemical Property Profile of 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone
Property Insights of 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone
The XLogP value of 3.47152 indicates that 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 102.48 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone. Following Lipinski's Rule of Five, 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone has 2 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-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone?
The CAS number of 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone is 879458-14-7.
What is the molecular formula of 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone?
The molecular formula of 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone is C20H17FN6OS.
What is the molecular weight of 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone?
The molecular weight of 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone is 408.12 g/mol.
Where can I buy 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone?
You can request a quote for 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)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-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone?
Yes, KEHONG BIO provides custom synthesis services for 2-((4-amino-5-(3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4H-1,2,4-triazol-3-yl)thio)-1-(p-tolyl)ethanone and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.