2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione

C11H9BrFN3O3 — CID 21265603

IUPAC2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C11H9BrFN3O3/c1-15-10(17)5-14-16(11(15)18)8-4-9(19-2)6(12)3-7(8)13/h3-5H,1-2H3
InChIKeyIGIRUZPIRUKSPU-UHFFFAOYSA-N
MW330.11 g/mol
LogP0.84
Rot. Bonds2

About 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione

2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 21265603) has the molecular formula C11H9BrFN3O3 and a molecular weight of 330.11 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID21265603
Molecular FormulaC11H9BrFN3O3
Molecular Weight330.11 g/mol
Exact Mass328.98
IUPAC Name2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione
SMILESCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C11H9BrFN3O3/c1-15-10(17)5-14-16(11(15)18)8-4-9(19-2)6(12)3-7(8)13/h3-5H,1-2H3
InChIKeyIGIRUZPIRUKSPU-UHFFFAOYSA-N
XLogP0.84
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione (CID 21265603) is 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione is COc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Br.
What is the InChIKey of 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is IGIRUZPIRUKSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O3/c1-15-10(17)5-14-16(11(15)18)8-4-9(19-2)6(12)3-7(8)13/h3-5H,1-2H3.
What are the key properties of 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione?
2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 330.11 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluoro-5-methoxyphenyl)-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 21265603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).