1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
TL;DR: 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one (CAS 848989-19-5) is a chemical compound with molecular formula C21H22ClN3OS and molecular weight 399.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[[5-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
Also Known As: 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one, 1-[[5-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethyl-butan-2-one, 1-[[5-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one, 1-[5-(2-chlorophenyl)-4-(4-methylphenyl)(1,2,4-triazol-3-ylthio)]-3,3-dimethyl butan-2-one, 1-{[5-(2-chlorophenyl)-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3,3-dimethylbutan-2-one
| Molecular Formula | C21H22ClN3OS |
|---|---|
| Molecular Weight | 399.12 g/mol |
| LogP | 5.60342 |
| Topological Polar Surface Area | 47.78 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 399.11722 |
| Heavy Atoms | 27 |
| Complexity | 958.3032 |
Chemical Identifiers
| CAS Number | 848989-19-5 |
|---|---|
| SMILES | CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C(C)(C)C)C3=CC=CC=C3Cl |
Product Overview
1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one (CAS 848989-19-5), with molecular formula C21H22ClN3OS and molecular weight 399.12 g/mol. IUPAC: 1-[[5-(2-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.
Chemical Property Profile of 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
Property Insights of 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one
The XLogP value of 5.60342 indicates that 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 47.78 Ų, 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The CAS number of 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is 848989-19-5.
What is the molecular formula of 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The molecular formula of 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is C21H22ClN3OS.
What is the molecular weight of 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
The molecular weight of 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one is 399.12 g/mol.
Where can I buy 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
You can request a quote for 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 1-((5-(2-chlorophenyl)-4-(p-tolyl)-4H-1,2,4-triazol-3-yl)thio)-3,3-dimethylbutan-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.