(E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
TL;DR: (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol (CAS 714946-93-7) is a chemical compound with molecular formula C18H12ClN7O2S and molecular weight 425.05 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-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
Also Known As: (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol, 4-[(1E)-2-(2-chloro-5-nitrophenyl)-1-azavinyl]-5-(3-phenylpyrazol-5-yl)-1,2,4- triazole-3-thiol, 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione, 4-{[(E)-(2-chloro-5-nitrophenyl)methylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
| Molecular Formula | C18H12ClN7O2S |
|---|---|
| Molecular Weight | 425.05 g/mol |
| LogP | 4.44159 |
| Topological Polar Surface Area | 117.79 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 425.04617 |
| Heavy Atoms | 29 |
| Complexity | 1276.8641 |
Chemical Identifiers
| CAS Number | 714946-93-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)C2=NNC(=C2)C3=NNC(=S)N3/N=C/C4=C(C=CC(=C4)[N+](=O)[O-])Cl |
Product Overview
(E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol (CAS 714946-93-7), with molecular formula C18H12ClN7O2S and molecular weight 425.05 g/mol. IUPAC: 4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione.
Chemical Property Profile of (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
Property Insights of (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol
The XLogP value of 4.44159 indicates that (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 117.79 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol. Following Lipinski's Rule of Five, (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol has 2 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 (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol?
The CAS number of (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol is 714946-93-7.
What is the molecular formula of (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol?
The molecular formula of (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol is C18H12ClN7O2S.
What is the molecular weight of (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol?
The molecular weight of (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol is 425.05 g/mol.
Where can I buy (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol?
You can request a quote for (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-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-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol?
Yes, KEHONG BIO provides custom synthesis services for (E)-4-((2-chloro-5-nitrobenzylidene)amino)-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazole-3-thiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.