![1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one structure](/static/products/6802/680217-04-3.webp)
1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one
TL;DR: 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one (CAS 680217-04-3) is a chemical compound with molecular formula C20H18ClF3N4OS and molecular weight 454.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
Also Known As: 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one, 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbut, 1-[[5-(6-chloropyridin-3-yl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one, 2-Butanone, 1-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]thio]-3,3-dimethyl-, 1-[[5-(6-Chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl]thio]-3,3-dimethyl-2-butanone
| Molecular Formula | C20H18ClF3N4OS |
|---|---|
| Molecular Weight | 454.08 g/mol |
| LogP | 5.7088 |
| Topological Polar Surface Area | 60.67 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 454.0842 |
| Heavy Atoms | 30 |
| Complexity | 1059.1489 |
Chemical Identifiers
| CAS Number | 680217-04-3 |
|---|---|
| SMILES | CC(C)(C)C(=O)CSC1=NN=C(N1C2=CC=CC(=C2)C(F)(F)F)C3=CN=C(C=C3)Cl |
Product Overview
1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one (CAS 680217-04-3), with molecular formula C20H18ClF3N4OS and molecular weight 454.08 g/mol. IUPAC: 1-[[5-(6-chloro-3-pyridinyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one.
Chemical Property Profile of 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one
Property Insights of 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one
The XLogP value of 5.7088 indicates that 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-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. The TPSA of 60.67 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one. Following Lipinski's Rule of Five, 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one has 0 hydrogen bond donor(s) and 5 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-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one?
The CAS number of 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one is 680217-04-3.
What is the molecular formula of 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one?
The molecular formula of 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one is C20H18ClF3N4OS.
What is the molecular weight of 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one?
The molecular weight of 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one is 454.08 g/mol.
Where can I buy 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one?
You can request a quote for 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-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-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}thio)-3,3-dimethylbutan-2-one?
Yes, KEHONG BIO provides custom synthesis services for 1-({5-(6-chloro-3-pyridyl)-4-[3-(trifluoromethyl)phenyl]-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.