1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone

C11H9BrFN3O — CID 107047204

IUPAC1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cc(F)cc(Br)c2)nn1
InChIInChI=1S/C11H9BrFN3O/c1-16-6-10(14-15-16)5-11(17)7-2-8(12)4-9(13)3-7/h2-4,6H,5H2,1H3
InChIKeyAJGCAPILTADMSZ-UHFFFAOYSA-N
MW298.12 g/mol
LogP2.14
Rot. Bonds3

About 1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone

1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone (PubChem CID 107047204) has the molecular formula C11H9BrFN3O and a molecular weight of 298.12 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone
PubChem CID107047204
Molecular FormulaC11H9BrFN3O
Molecular Weight298.12 g/mol
Exact Mass296.99
IUPAC Name1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cc(F)cc(Br)c2)nn1
InChIInChI=1S/C11H9BrFN3O/c1-16-6-10(14-15-16)5-11(17)7-2-8(12)4-9(13)3-7/h2-4,6H,5H2,1H3
InChIKeyAJGCAPILTADMSZ-UHFFFAOYSA-N
XLogP2.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone (CID 107047204) is 1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone is Cn1cc(CC(=O)c2cc(F)cc(Br)c2)nn1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
The InChIKey is AJGCAPILTADMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O/c1-16-6-10(14-15-16)5-11(17)7-2-8(12)4-9(13)3-7/h2-4,6H,5H2,1H3.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone?
1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone has a molecular weight of 298.12 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-2-(1-methyltriazol-4-yl)ethanone is sourced from PubChem (CID 107047204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).