2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione

C16H18FN3O3Si — CID 21265530

IUPAC2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C16H18FN3O3Si/c1-19-15(21)10-18-20(16(19)22)13-9-14(23-2)11(8-12(13)17)6-7-24(3,4)5/h8-10H,1-5H3
InChIKeyNFMMXPPMGRGCGR-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.31
Rot. Bonds2

About 2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione

2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 21265530) has the molecular formula C16H18FN3O3Si and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID21265530
Molecular FormulaC16H18FN3O3Si
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1C#C[Si](C)(C)C
InChIInChI=1S/C16H18FN3O3Si/c1-19-15(21)10-18-20(16(19)22)13-9-14(23-2)11(8-12(13)17)6-7-24(3,4)5/h8-10H,1-5H3
InChIKeyNFMMXPPMGRGCGR-UHFFFAOYSA-N
XLogP1.31
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 21265530) is 2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione is COc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1C#C[Si](C)(C)C.
What is the InChIKey of 2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is NFMMXPPMGRGCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3Si/c1-19-15(21)10-18-20(16(19)22)13-9-14(23-2)11(8-12(13)17)6-7-24(3,4)5/h8-10H,1-5H3.
What are the key properties of 2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 347.42 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-methoxy-4-(2-trimethylsilylethynyl)phenyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 21265530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).