![2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile structure](/static/products/7171/717126-98-2.webp)
2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
TL;DR: 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile (CAS 717126-98-2) is a chemical compound with molecular formula C16H9ClF3N5O3S and molecular weight 443.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
Also Known As: 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile, 2-(5-chloranyl-1-ethyl-3-nitro-6-oxidanylidene-pyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethanenitrile, 2-(5-Chloro-1-ethyl-3-nitro-6-oxo-1,6-dihydropyridazin-4-yl)-2-(5-(trifluoromethyl)benzo[d]thiazol-2-yl)acetonitrile, 2-(5-chloro-1-ethyl-3-nitro-6-oxo-1,6-dihydropyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile, 2-(5-chloro-1-ethyl-3-nitro-6-oxo-4-pyridazinyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
| Molecular Formula | C16H9ClF3N5O3S |
|---|---|
| Molecular Weight | 443.01 g/mol |
| LogP | 4.10878 |
| Topological Polar Surface Area | 114.71 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 443.00668 |
| Heavy Atoms | 29 |
| Complexity | 1231.4792 |
Chemical Identifiers
| CAS Number | 717126-98-2 |
|---|---|
| SMILES | CCN1C(=O)C(=C(C(=N1)[N+](=O)[O-])C(C#N)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F)Cl |
Product Overview
2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile (CAS 717126-98-2), with molecular formula C16H9ClF3N5O3S and molecular weight 443.01 g/mol. IUPAC: 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile.
Chemical Property Profile of 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
Property Insights of 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile
The XLogP value of 4.10878 indicates that 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 114.71 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile. Following Lipinski's Rule of Five, 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile has 0 hydrogen bond donor(s) and 7 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-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?
The CAS number of 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile is 717126-98-2.
What is the molecular formula of 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?
The molecular formula of 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile is C16H9ClF3N5O3S.
What is the molecular weight of 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?
The molecular weight of 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile is 443.01 g/mol.
Where can I buy 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?
You can request a quote for 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-(5-chloro-1-ethyl-3-nitro-6-oxopyridazin-4-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.