1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone

C11H8BrN3O — CID 82378720

IUPAC1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone
SMILESCC(=O)c1ncc(-c2cccc(Br)c2)nn1
InChIInChI=1S/C11H8BrN3O/c1-7(16)11-13-6-10(14-15-11)8-3-2-4-9(12)5-8/h2-6H,1H3
InChIKeyOBMKFVGFUUYSCU-UHFFFAOYSA-N
MW278.11 g/mol
LogP2.50
Rot. Bonds2

About 1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone

1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone (PubChem CID 82378720) has the molecular formula C11H8BrN3O and a molecular weight of 278.11 g/mol. Its IUPAC name is 1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone
PubChem CID82378720
Molecular FormulaC11H8BrN3O
Molecular Weight278.11 g/mol
Exact Mass276.99
IUPAC Name1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone
SMILESCC(=O)c1ncc(-c2cccc(Br)c2)nn1
InChIInChI=1S/C11H8BrN3O/c1-7(16)11-13-6-10(14-15-11)8-3-2-4-9(12)5-8/h2-6H,1H3
InChIKeyOBMKFVGFUUYSCU-UHFFFAOYSA-N
XLogP2.50
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone?
The IUPAC name of 1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone (CID 82378720) is 1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone.
What is the SMILES notation for 1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone?
The canonical SMILES for 1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone is CC(=O)c1ncc(-c2cccc(Br)c2)nn1.
What is the InChIKey of 1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone?
The InChIKey is OBMKFVGFUUYSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O/c1-7(16)11-13-6-10(14-15-11)8-3-2-4-9(12)5-8/h2-6H,1H3.
What are the key properties of 1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone?
1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone has a molecular weight of 278.11 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-bromophenyl)-1,2,4-triazin-3-yl]ethanone is sourced from PubChem (CID 82378720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).