1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone

C12H11F2N3O2 — CID 174954878

IUPAC1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone
SMILESCOCC(=O)c1nc(C)n(-c2c(F)cccc2F)n1
InChIInChI=1S/C12H11F2N3O2/c1-7-15-12(10(18)6-19-2)16-17(7)11-8(13)4-3-5-9(11)14/h3-5H,6H2,1-2H3
InChIKeyDKKWRKDDOURSOO-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.68
Rot. Bonds4

About 1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone

1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone (PubChem CID 174954878) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone
PubChem CID174954878
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone
SMILESCOCC(=O)c1nc(C)n(-c2c(F)cccc2F)n1
InChIInChI=1S/C12H11F2N3O2/c1-7-15-12(10(18)6-19-2)16-17(7)11-8(13)4-3-5-9(11)14/h3-5H,6H2,1-2H3
InChIKeyDKKWRKDDOURSOO-UHFFFAOYSA-N
XLogP1.68
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone?
The IUPAC name of 1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone (CID 174954878) is 1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone is COCC(=O)c1nc(C)n(-c2c(F)cccc2F)n1.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone?
The InChIKey is DKKWRKDDOURSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-7-15-12(10(18)6-19-2)16-17(7)11-8(13)4-3-5-9(11)14/h3-5H,6H2,1-2H3.
What are the key properties of 1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone?
1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone has a molecular weight of 267.24 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-methoxyethanone is sourced from PubChem (CID 174954878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).