6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione
TL;DR: 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione (CAS 852047-89-3) is a chemical compound with molecular formula C21H18N6O4S and molecular weight 450.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[[4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione
Also Known As: 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione, F0648-0204, 6-[[4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione, 6-{[4-(3-methylphenyl)-5-{[(4-nitrophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
| Molecular Formula | C21H18N6O4S |
|---|---|
| Molecular Weight | 450.11 g/mol |
| LogP | 2.74362 |
| Topological Polar Surface Area | 139.57 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 450.11102 |
| Heavy Atoms | 32 |
| Complexity | 1362.168 |
Chemical Identifiers
| CAS Number | 852047-89-3 |
|---|---|
| SMILES | CC1=CC(=CC=C1)N2C(=NN=C2SCC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC(=O)NC(=O)N4 |
Product Overview
6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione (CAS 852047-89-3), with molecular formula C21H18N6O4S and molecular weight 450.11 g/mol. IUPAC: 6-[[4-(3-methylphenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-1H-pyrimidine-2,4-dione.
Chemical Property Profile of 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione
Property Insights of 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione
The XLogP value of 2.74362 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione. The TPSA of 139.57 Ų falls within the moderate polarity range, balancing permeability and solubility for 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione. Following Lipinski's Rule of Five, 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione has 2 hydrogen bond donor(s) and 7 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 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione?
The CAS number of 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione is 852047-89-3.
What is the molecular formula of 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione?
The molecular formula of 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione is C21H18N6O4S.
What is the molecular weight of 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione?
The molecular weight of 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione is 450.11 g/mol.
Where can I buy 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione?
You can request a quote for 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione?
Yes, KEHONG BIO provides custom synthesis services for 6-((5-((4-nitrobenzyl)thio)-4-(m-tolyl)-4H-1,2,4-triazol-3-yl)methyl)pyrimidine-2,4(1H,3H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.