2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol
TL;DR: 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol (CAS 824423-75-8) is a chemical compound with molecular formula C18H15BrN4O3S and molecular weight 446.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-bromo-2-[5-[(3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol
Also Known As: 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol, 4-bromo-2-{5-[(3-nitrobenzyl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}phenol, (6Z)-4-bromo-6-[3-[(3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,4-dien-1-one, 4-bromo-6-[3-[(3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,4-dien-1-one
| Molecular Formula | C18H15BrN4O3S |
|---|---|
| Molecular Weight | 446.00 g/mol |
| LogP | 4.7997 |
| Topological Polar Surface Area | 94.08 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 446.00482 |
| Heavy Atoms | 27 |
| Complexity | 1006.02185 |
Chemical Identifiers
| CAS Number | 824423-75-8 |
|---|---|
| SMILES | C=CCN1C(=NN=C1SCC2=CC(=CC=C2)[N+](=O)[O-])C3=C(C=CC(=C3)Br)O |
Product Overview
2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol (CAS 824423-75-8), with molecular formula C18H15BrN4O3S and molecular weight 446.00 g/mol. IUPAC: 4-bromo-2-[5-[(3-nitrophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]phenol.
Chemical Property Profile of 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol
Property Insights of 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol
The XLogP value of 4.7997 indicates that 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 94.08 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol. Following Lipinski's Rule of Five, 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol has 1 hydrogen bond donor(s) and 6 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 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol?
The CAS number of 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol is 824423-75-8.
What is the molecular formula of 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol?
The molecular formula of 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol is C18H15BrN4O3S.
What is the molecular weight of 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol?
The molecular weight of 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol is 446.00 g/mol.
Where can I buy 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol?
You can request a quote for 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol?
Yes, KEHONG BIO provides custom synthesis services for 2-(4-allyl-5-((3-nitrobenzyl)thio)-4H-1,2,4-triazol-3-yl)-4-bromophenol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.