4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile

C13H8F4N4O3 — CID 22118351

IUPAC4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile
SMILESCCOc1cc(-n2nc(C(F)(F)F)c(=O)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C13H8F4N4O3/c1-2-24-9-4-8(7(14)3-6(9)5-18)21-12(23)19-11(22)10(20-21)13(15,16)17/h3-4H,2H2,1H3,(H,19,22,23)
InChIKeyYEXKBNMNKHIVQA-UHFFFAOYSA-N
MW344.22 g/mol
LogP1.35
Rot. Bonds3

About 4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile

4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile (PubChem CID 22118351) has the molecular formula C13H8F4N4O3 and a molecular weight of 344.22 g/mol. Its IUPAC name is 4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile
PubChem CID22118351
Molecular FormulaC13H8F4N4O3
Molecular Weight344.22 g/mol
Exact Mass344.05
IUPAC Name4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile
SMILESCCOc1cc(-n2nc(C(F)(F)F)c(=O)[nH]c2=O)c(F)cc1C#N
InChIInChI=1S/C13H8F4N4O3/c1-2-24-9-4-8(7(14)3-6(9)5-18)21-12(23)19-11(22)10(20-21)13(15,16)17/h3-4H,2H2,1H3,(H,19,22,23)
InChIKeyYEXKBNMNKHIVQA-UHFFFAOYSA-N
XLogP1.35
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
CID 156716012
2-But-3-yn-2-yloxy-5-fluoro-4-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)benzonitrile
CID 11808805
4-[2,4-Dioxo-6-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 11823660
4-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoro-2-methoxybenzonitrile
CID 15346478
4-[3-Amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 15346487
4-[3-Amino-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-but-3-yn-2-yloxy-5-fluorobenzonitrile
CID 15509937
1-Amino-3-[4-cyano-3-methoxyphenyl]-6-trifluoromethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 18762338
4-[4-[Dichloro(fluoro)methyl]sulfanyl-3-methyl-5-oxo-1,2,4-triazol-1-yl]-2-ethoxy-5-fluorobenzonitrile
CID 18948335
2-Ethoxy-5-fluoro-4-(4-methoxy-3-methyl-5-oxo-1,2,4-triazol-1-yl)benzonitrile
CID 18948337
2-But-3-yn-2-yloxy-5-fluoro-4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]benzonitrile
CID 20798654
4-[3-(Difluoromethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-5-fluoro-2-methoxybenzonitrile
CID 21959979
4-(4-Amino-3-methyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-methoxybenzonitrile
CID 22078107

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile?
The IUPAC name of 4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile (CID 22118351) is 4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile.
What is the SMILES notation for 4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile?
The canonical SMILES for 4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile is CCOc1cc(-n2nc(C(F)(F)F)c(=O)[nH]c2=O)c(F)cc1C#N.
What is the InChIKey of 4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile?
The InChIKey is YEXKBNMNKHIVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N4O3/c1-2-24-9-4-8(7(14)3-6(9)5-18)21-12(23)19-11(22)10(20-21)13(15,16)17/h3-4H,2H2,1H3,(H,19,22,23).
What are the key properties of 4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile?
4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile has a molecular weight of 344.22 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-dioxo-6-(trifluoromethyl)-1,2,4-triazin-2-yl]-2-ethoxy-5-fluorobenzonitrile is sourced from PubChem (CID 22118351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).