3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole
TL;DR: 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole (CAS 861111-53-7) is a chemical compound with molecular formula C26H26ClN3OS and molecular weight 463.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazole
Also Known As: 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole, 1-(5-{[4-(tert-butyl)phenyl]methylthio}-4-(4-chlorophenyl)(1,2,4-triazol-3-yl) )-3-methoxybenzene, 3-[(4-tert-butylbenzyl)sulfanyl]-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole, 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazole, 3-{[(4-tert-butylphenyl)methyl]sulfanyl}-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole
| Molecular Formula | C26H26ClN3OS |
|---|---|
| Molecular Weight | 463.15 g/mol |
| LogP | 7.1861 |
| Topological Polar Surface Area | 39.94 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 463.1485 |
| Heavy Atoms | 32 |
| Complexity | 1195.2267 |
Chemical Identifiers
| CAS Number | 861111-53-7 |
|---|---|
| SMILES | CC(C)(C)C1=CC=C(C=C1)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)C4=CC(=CC=C4)OC |
Product Overview
3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole (CAS 861111-53-7), with molecular formula C26H26ClN3OS and molecular weight 463.15 g/mol. IUPAC: 3-[(4-tert-butylphenyl)methylsulfanyl]-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazole.
Chemical Property Profile of 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole
Property Insights of 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole
The XLogP value of 7.1861 indicates that 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 39.94 Ų, 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole 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 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole?
The CAS number of 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole is 861111-53-7.
What is the molecular formula of 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole?
The molecular formula of 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole is C26H26ClN3OS.
What is the molecular weight of 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole?
The molecular weight of 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole is 463.15 g/mol.
Where can I buy 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole?
You can request a quote for 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole?
Yes, KEHONG BIO provides custom synthesis services for 3-((4-(tert-butyl)benzyl)thio)-4-(4-chlorophenyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.