![2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one structure](/static/products/5369/536986-91-1.webp)
2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
TL;DR: 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one (CAS 536986-91-1) is a chemical compound with molecular formula C26H27ClN4O3S and molecular weight 510.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
Also Known As: 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one, F0576-0270, 2-{[(2-chlorophenyl)methyl]sulfanyl}-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one, 2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one, 2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-1,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
| Molecular Formula | C26H27ClN4O3S |
|---|---|
| Molecular Weight | 510.15 g/mol |
| LogP | 5.8991 |
| Topological Polar Surface Area | 78.27 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 6 |
| Exact Mass | 510.14923 |
| Heavy Atoms | 35 |
| Complexity | 1333.8811 |
Chemical Identifiers
| CAS Number | 536986-91-1 |
|---|---|
| SMILES | CC1(CC2=C(C(N3C(=NC(=N3)SCC4=CC=CC=C4Cl)N2)C5=CC(=C(C=C5)OC)OC)C(=O)C1)C |
Product Overview
2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one (CAS 536986-91-1), with molecular formula C26H27ClN4O3S and molecular weight 510.15 g/mol. IUPAC: 2-[(2-chlorophenyl)methylsulfanyl]-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
Chemical Property Profile of 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Property Insights of 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
The XLogP value of 5.8991 indicates that 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 78.27 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one. Following Lipinski's Rule of Five, 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one has 1 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one?
The CAS number of 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one is 536986-91-1.
What is the molecular formula of 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one?
The molecular formula of 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one is C26H27ClN4O3S.
What is the molecular weight of 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one?
The molecular weight of 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one is 510.15 g/mol.
Where can I buy 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one?
You can request a quote for 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one?
Yes, KEHONG BIO provides custom synthesis services for 2-((2-chlorobenzyl)thio)-9-(3,4-dimethoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.