![9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one structure](/static/products/727/727403-27-2.png)
9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
TL;DR: 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one (CAS 727403-27-2) is a chemical compound with molecular formula C21H19N5O3S2 and molecular weight 453.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
Also Known As: 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one, 9-(3-methyl(2-thienyl))-2-[(4-nitrophenyl)methylthio]-4,5,6,7,9,10-hexahydro-1 ,2,4-triazolo[5,1-b]quinazolin-8-one, 9-(3-methylthiophen-2-yl)-2-((4-nitrobenzyl)thio)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one, 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8-ol, 9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
| Molecular Formula | C21H19N5O3S2 |
|---|---|
| Molecular Weight | 453.09 g/mol |
| LogP | 4.87052 |
| Topological Polar Surface Area | 102.95 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 5 |
| Exact Mass | 453.09293 |
| Heavy Atoms | 31 |
| Complexity | 1212.0881 |
Chemical Identifiers
| CAS Number | 727403-27-2 |
|---|---|
| SMILES | CC1=C(SC=C1)C2C3=C(CCCC3=O)NC4=NC(=NN24)SCC5=CC=C(C=C5)[N+](=O)[O-] |
Product Overview
9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one (CAS 727403-27-2), with molecular formula C21H19N5O3S2 and molecular weight 453.09 g/mol. IUPAC: 9-(3-methylthiophen-2-yl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
Chemical Property Profile of 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
Property Insights of 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
The XLogP value of 4.87052 indicates that 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-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 102.95 Ų falls within the moderate polarity range, balancing permeability and solubility for 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one. Following Lipinski's Rule of Five, 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one?
The CAS number of 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one is 727403-27-2.
What is the molecular formula of 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one?
The molecular formula of 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one is C21H19N5O3S2.
What is the molecular weight of 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one?
The molecular weight of 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one is 453.09 g/mol.
Where can I buy 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one?
You can request a quote for 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-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 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one?
Yes, KEHONG BIO provides custom synthesis services for 9-(3-methylthiophen-2-yl)-2-[(4-nitrobenzyl)sulfanyl]-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.