1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone

C13H12BrFN4O — CID 116590617

IUPAC1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone
SMILESO=C(Cc1cc(F)ccc1Br)c1cn(C2CNC2)nn1
InChIInChI=1S/C13H12BrFN4O/c14-11-2-1-9(15)3-8(11)4-13(20)12-7-19(18-17-12)10-5-16-6-10/h1-3,7,10,16H,4-6H2
InChIKeyHTPKSOUJLYXYQS-UHFFFAOYSA-N
MW339.17 g/mol
LogP1.75
Rot. Bonds4

About 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone

1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone (PubChem CID 116590617) has the molecular formula C13H12BrFN4O and a molecular weight of 339.17 g/mol. Its IUPAC name is 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone
PubChem CID116590617
Molecular FormulaC13H12BrFN4O
Molecular Weight339.17 g/mol
Exact Mass338.02
IUPAC Name1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone
SMILESO=C(Cc1cc(F)ccc1Br)c1cn(C2CNC2)nn1
InChIInChI=1S/C13H12BrFN4O/c14-11-2-1-9(15)3-8(11)4-13(20)12-7-19(18-17-12)10-5-16-6-10/h1-3,7,10,16H,4-6H2
InChIKeyHTPKSOUJLYXYQS-UHFFFAOYSA-N
XLogP1.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.17
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone?
The IUPAC name of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone (CID 116590617) is 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone.
What is the SMILES notation for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone?
The canonical SMILES for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone is O=C(Cc1cc(F)ccc1Br)c1cn(C2CNC2)nn1.
What is the InChIKey of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone?
The InChIKey is HTPKSOUJLYXYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN4O/c14-11-2-1-9(15)3-8(11)4-13(20)12-7-19(18-17-12)10-5-16-6-10/h1-3,7,10,16H,4-6H2.
What are the key properties of 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone?
1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone has a molecular weight of 339.17 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azetidin-3-yl)triazol-4-yl]-2-(2-bromo-5-fluorophenyl)ethanone is sourced from PubChem (CID 116590617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).