5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile

C12H8F4N4O2 — CID 22392649

IUPAC5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESCOc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C12H8F4N4O2/c1-19-10(12(14,15)16)18-20(11(19)21)8-4-9(22-2)6(5-17)3-7(8)13/h3-4H,1-2H3
InChIKeyGLBQXXKACGCFHJ-UHFFFAOYSA-N
MW316.21 g/mol
LogP1.61
Rot. Bonds2

About 5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile

5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile (PubChem CID 22392649) has the molecular formula C12H8F4N4O2 and a molecular weight of 316.21 g/mol. Its IUPAC name is 5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
PubChem CID22392649
Molecular FormulaC12H8F4N4O2
Molecular Weight316.21 g/mol
Exact Mass316.06
IUPAC Name5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
SMILESCOc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N
InChIInChI=1S/C12H8F4N4O2/c1-19-10(12(14,15)16)18-20(11(19)21)8-4-9(22-2)6(5-17)3-7(8)13/h3-4H,1-2H3
InChIKeyGLBQXXKACGCFHJ-UHFFFAOYSA-N
XLogP1.61
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The IUPAC name of 5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile (CID 22392649) is 5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile.
What is the SMILES notation for 5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The canonical SMILES for 5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile is COc1cc(-n2nc(C(F)(F)F)n(C)c2=O)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
The InChIKey is GLBQXXKACGCFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N4O2/c1-19-10(12(14,15)16)18-20(11(19)21)8-4-9(22-2)6(5-17)3-7(8)13/h3-4H,1-2H3.
What are the key properties of 5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile?
5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile has a molecular weight of 316.21 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methoxy-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile is sourced from PubChem (CID 22392649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).