(E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
TL;DR: (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol (CAS 489463-75-4) is a chemical compound with molecular formula C16H12ClFN4OS and molecular weight 362.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
Also Known As: (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol, 4-((2-CL-6-FLUOROBENZYLIDENE)AMINO)-5-(PHENOXYMETHYL)-4H-1,2,4-TRIAZOLE-3-THIOL, 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione, 4-{[(E)-(2-chloro-6-fluorophenyl)methylidene]amino}-5-(phenoxymethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
| Molecular Formula | C16H12ClFN4OS |
|---|---|
| Molecular Weight | 362.04 g/mol |
| LogP | 4.19439 |
| Topological Polar Surface Area | 55.2 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 362.04044 |
| Heavy Atoms | 24 |
| Complexity | 903.0769 |
Chemical Identifiers
| CAS Number | 489463-75-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)OCC2=NNC(=S)N2/N=C/C3=C(C=CC=C3Cl)F |
Product Overview
(E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol (CAS 489463-75-4), with molecular formula C16H12ClFN4OS and molecular weight 362.04 g/mol. IUPAC: 4-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
Property Insights of (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 4.19439 indicates that (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 55.2 Ų, (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol has 1 hydrogen bond donor(s) and 4 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-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is 489463-75-4.
What is the molecular formula of (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is C16H12ClFN4OS.
What is the molecular weight of (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol is 362.04 g/mol.
Where can I buy (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for (E)-4-((2-chloro-6-fluorobenzylidene)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-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-((2-chloro-6-fluorobenzylidene)amino)-5-(phenoxymethyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.