(E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
TL;DR: (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol (CAS 489398-61-0) is a chemical compound with molecular formula C17H15BrN4O2S and molecular weight 418.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Also Known As: (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol, 4-((5-BR-2-METHOXYBENZYLIDENE)AMINO)-5-(PHENOXYMETHYL)-4H-1,2,4-TRIAZOLE-3-THIOL, 4-[(1E)-2-(5-bromo-2-methoxyphenyl)-1-azavinyl]-5-(phenoxymethyl)-1,2,4-triazo le-3-thiol, 4-[(5-bromo-2-methoxy-phenyl)methylideneamino]-5-(phenoxymethyl)-2H-1,2,4-triazole-3-thione, 4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
| Molecular Formula | C17H15BrN4O2S |
|---|---|
| Molecular Weight | 418.01 g/mol |
| LogP | 4.17299 |
| Topological Polar Surface Area | 64.43 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 6 |
| Exact Mass | 418.00992 |
| Heavy Atoms | 25 |
| Complexity | 937.3209 |
Chemical Identifiers
| CAS Number | 489398-61-0 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)Br)/C=N/N2C(=NNC2=S)COC3=CC=CC=C3 |
Product Overview
(E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol (CAS 489398-61-0), with molecular formula C17H15BrN4O2S and molecular weight 418.01 g/mol. IUPAC: 4-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
Property Insights of (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 4.17299 indicates that (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 64.43 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol 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 (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is 489398-61-0.
What is the molecular formula of (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is C17H15BrN4O2S.
What is the molecular weight of (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is 418.01 g/mol.
Where can I buy (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-((5-bromo-2-methoxybenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.