1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone

C11H9F2N3O — CID 2804224

IUPAC1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2c(F)cccc2F)c1C
InChIInChI=1S/C11H9F2N3O/c1-6-10(7(2)17)14-15-16(6)11-8(12)4-3-5-9(11)13/h3-5H,1-2H3
InChIKeyREGTZFPGYVLCFZ-UHFFFAOYSA-N
MW237.21 g/mol
LogP2.06
Rot. Bonds2

About 1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone

1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone (PubChem CID 2804224) has the molecular formula C11H9F2N3O and a molecular weight of 237.21 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone
PubChem CID2804224
Molecular FormulaC11H9F2N3O
Molecular Weight237.21 g/mol
Exact Mass237.07
IUPAC Name1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone
SMILESCC(=O)c1nnn(-c2c(F)cccc2F)c1C
InChIInChI=1S/C11H9F2N3O/c1-6-10(7(2)17)14-15-16(6)11-8(12)4-3-5-9(11)13/h3-5H,1-2H3
InChIKeyREGTZFPGYVLCFZ-UHFFFAOYSA-N
XLogP2.06
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone?
The IUPAC name of 1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone (CID 2804224) is 1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone is CC(=O)c1nnn(-c2c(F)cccc2F)c1C.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone?
The InChIKey is REGTZFPGYVLCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O/c1-6-10(7(2)17)14-15-16(6)11-8(12)4-3-5-9(11)13/h3-5H,1-2H3.
What are the key properties of 1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone?
1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone has a molecular weight of 237.21 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)-5-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 2804224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).