4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
TL;DR: 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol (CAS 613249-38-0) is a chemical compound with molecular formula C16H12ClN5O3S and molecular weight 389.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Also Known As: 4-((2-CL-5-NITROBENZYLIDENE)AMINO)-5-(3-METHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL, (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol, 4-((2-Chloro-5-nitrobenzylidene)amino)-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5(4H)-thione, 4-[(1E)-2-(2-chloro-5-nitrophenyl)-1-azavinyl]-5-(3-methoxyphenyl)-1,2,4-triaz ole-3-thiol, 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione
| Molecular Formula | C16H12ClN5O3S |
|---|---|
| Molecular Weight | 389.03 g/mol |
| LogP | 4.06009 |
| Topological Polar Surface Area | 98.34 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 389.03494 |
| Heavy Atoms | 26 |
| Complexity | 1060.0339 |
Chemical Identifiers
| CAS Number | 613249-38-0 |
|---|---|
| SMILES | COC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)[N+](=O)[O-])Cl |
Product Overview
4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol (CAS 613249-38-0), with molecular formula C16H12ClN5O3S and molecular weight 389.03 g/mol. IUPAC: 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
Property Insights of 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 4.06009 indicates that 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 98.34 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol 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 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol?
The CAS number of 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol is 613249-38-0.
What is the molecular formula of 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol is C16H12ClN5O3S.
What is the molecular weight of 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol is 389.03 g/mol.
Where can I buy 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-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 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for 4-((2-CL-5-Nitrobenzylidene)amino)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.