3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole
TL;DR: 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole (CAS 429642-48-8) is a chemical compound with molecular formula C15H12N4O2S and molecular weight 312.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole
Also Known As: 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole, AB00111192-01, AS-871/40633116, 3-[(4-nitrobenzyl)thio]-5-phenyl-4H-1,2,4-triazole, 3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole
| Molecular Formula | C15H12N4O2S |
|---|---|
| Molecular Weight | 312.07 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 113.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 312.06808 |
| Heavy Atoms | 22 |
| Complexity | 365.0 |
Chemical Identifiers
| CAS Number | 429642-48-8 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=NC(=NN2)SCC3=CC=C(C=C3)[N+](=O)[O-] |
| InChIKey | NPLDNIQZLKVHLQ-UHFFFAOYSA-N |
Product Overview
3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole (CAS 429642-48-8), with molecular formula C15H12N4O2S and molecular weight 312.07 g/mol. IUPAC: 3-[(4-nitrophenyl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole.
Chemical Property Profile of 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole
Property Insights of 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole
The XLogP value of 3.8 indicates that 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 113.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole. Following Lipinski's Rule of Five, 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole has 1 hydrogen bond donor(s) and 5 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 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole?
The CAS number of 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole is 429642-48-8.
What is the molecular formula of 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole?
The molecular formula of 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole is C15H12N4O2S.
What is the molecular weight of 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole?
The molecular weight of 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole is 312.07 g/mol.
Where can I buy 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole?
You can request a quote for 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-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-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole?
Yes, KEHONG BIO provides custom synthesis services for 3-({4-nitrobenzyl}sulfanyl)-5-phenyl-4H-1,2,4-triazole and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.