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

C12H11BrFN3O4 — CID 14277011

IUPAC2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCOCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C12H11BrFN3O4/c1-16-11(18)5-15-17(12(16)19)9-4-10(21-6-20-2)7(13)3-8(9)14/h3-5H,6H2,1-2H3
InChIKeyIDTROVKOJOBEBA-UHFFFAOYSA-N
MW360.14 g/mol
LogP0.82
Rot. Bonds4

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

2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 14277011) has the molecular formula C12H11BrFN3O4 and a molecular weight of 360.14 g/mol. Its IUPAC name is 2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID14277011
Molecular FormulaC12H11BrFN3O4
Molecular Weight360.14 g/mol
Exact Mass358.99
IUPAC Name2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESCOCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Br
InChIInChI=1S/C12H11BrFN3O4/c1-16-11(18)5-15-17(12(16)19)9-4-10(21-6-20-2)7(13)3-8(9)14/h3-5H,6H2,1-2H3
InChIKeyIDTROVKOJOBEBA-UHFFFAOYSA-N
XLogP0.82
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.14
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 14277011) is 2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione is COCOc1cc(-n2ncc(=O)n(C)c2=O)c(F)cc1Br.
What is the InChIKey of 2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is IDTROVKOJOBEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O4/c1-16-11(18)5-15-17(12(16)19)9-4-10(21-6-20-2)7(13)3-8(9)14/h3-5H,6H2,1-2H3.
What are the key properties of 2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione?
2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 360.14 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-fluoro-5-(methoxymethoxy)phenyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 14277011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).