4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol (CAS 577981-96-5) is a chemical compound with molecular formula C18H15ClF3N3O3S and molecular weight 445.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
Also Known As: 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol, 4-(2-Chloro-5-trifluoromethyl-phenyl)-5-(3,4,5-trimethoxy-phenyl)-4H-[1,2,4]triazole-3-thiol, 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione, 4-[2-chloro-5-(trifluoromethyl)phenyl]-5-(3,4,5-trimethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
| Molecular Formula | C18H15ClF3N3O3S |
|---|---|
| Molecular Weight | 445.05 g/mol |
| LogP | 5.29489 |
| Topological Polar Surface Area | 61.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 445.0475 |
| Heavy Atoms | 29 |
| Complexity | 1086.7015 |
Chemical Identifiers
| CAS Number | 577981-96-5 |
|---|---|
| SMILES | COC1=CC(=CC(=C1OC)OC)C2=NNC(=S)N2C3=C(C=CC(=C3)C(F)(F)F)Cl |
Product Overview
4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol (CAS 577981-96-5), with molecular formula C18H15ClF3N3O3S and molecular weight 445.05 g/mol. IUPAC: 4-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 5.29489 indicates that 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 61.3 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol has 1 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 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol is 577981-96-5.
What is the molecular formula of 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol is C18H15ClF3N3O3S.
What is the molecular weight of 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol is 445.05 g/mol.
Where can I buy 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-(2-chloro-5-(trifluoromethyl)phenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.