![2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile structure](/static/products/861/861206-68-0.png)
2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile
TL;DR: 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile (CAS 861206-68-0) is a chemical compound with molecular formula C12H9F3N4O and molecular weight 282.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]acetonitrile
Also Known As: 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile, 1W-0953, 2-[3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]acetonitrile, 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl}acetonitrile, 2-(3-METHYL-5-OXO-4-[3-(TRIFLUOROMETHYL)PHENYL]-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)ACETONITRILE
| Molecular Formula | C12H9F3N4O |
|---|---|
| Molecular Weight | 282.07 g/mol |
| LogP | 1.8848 |
| Topological Polar Surface Area | 63.61 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 282.07285 |
| Heavy Atoms | 20 |
| Complexity | 736.3814 |
Chemical Identifiers
| CAS Number | 861206-68-0 |
|---|---|
| SMILES | CC1=NN(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)CC#N |
Product Overview
2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile (CAS 861206-68-0), with molecular formula C12H9F3N4O and molecular weight 282.07 g/mol. IUPAC: 2-[3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]acetonitrile.
Chemical Property Profile of 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile
Property Insights of 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile
The XLogP value of 1.8848 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile. The TPSA of 63.61 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile. Following Lipinski's Rule of Five, 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile has 0 hydrogen bond donor(s) and 3 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-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile?
The CAS number of 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile is 861206-68-0.
What is the molecular formula of 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile?
The molecular formula of 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile is C12H9F3N4O.
What is the molecular weight of 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile?
The molecular weight of 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile is 282.07 g/mol.
Where can I buy 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile?
You can request a quote for 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-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-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-{3-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl}acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.