4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile
TL;DR: 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile (CAS 847758-70-7) is a chemical compound with molecular formula C12H9ClN4O and molecular weight 260.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile
Also Known As: 4-chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile, 4-chloro-3-oxo-2-(4-phenyl-4H-1,2,4-triazol-3-yl)butanenitrile
| Molecular Formula | C12H9ClN4O |
|---|---|
| Molecular Weight | 260.05 g/mol |
| LogP | 1.68238 |
| Topological Polar Surface Area | 71.57 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 260.04648 |
| Heavy Atoms | 18 |
| Complexity | 587.62494 |
Chemical Identifiers
| CAS Number | 847758-70-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)N2C=NN=C2C(C#N)C(=O)CCl |
Product Overview
4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile (CAS 847758-70-7), with molecular formula C12H9ClN4O and molecular weight 260.05 g/mol. IUPAC: 4-chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile.
Chemical Property Profile of 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile
Property Insights of 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile
The XLogP value of 1.68238 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile. The TPSA of 71.57 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile. Following Lipinski's Rule of Five, 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile has 0 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 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile?
The CAS number of 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile is 847758-70-7.
What is the molecular formula of 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile?
The molecular formula of 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile is C12H9ClN4O.
What is the molecular weight of 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile?
The molecular weight of 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile is 260.05 g/mol.
Where can I buy 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile?
You can request a quote for 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 4-Chloro-3-oxo-2-(4-phenyl-1,2,4-triazol-3-yl)butanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.