1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone

C12H9N3O — CID 23577678

IUPAC1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone
SMILESCC(=O)c1cn2cnnc2c2ccccc12
InChIInChI=1S/C12H9N3O/c1-8(16)11-6-15-7-13-14-12(15)10-5-3-2-4-9(10)11/h2-7H,1H3
InChIKeyBMQSEWCOKIHREA-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.09
Rot. Bonds1

About 1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone

1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone (PubChem CID 23577678) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone.

Molecular Properties

Compound Name1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone
PubChem CID23577678
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone
SMILESCC(=O)c1cn2cnnc2c2ccccc12
InChIInChI=1S/C12H9N3O/c1-8(16)11-6-15-7-13-14-12(15)10-5-3-2-4-9(10)11/h2-7H,1H3
InChIKeyBMQSEWCOKIHREA-UHFFFAOYSA-N
XLogP2.09
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone?
The IUPAC name of 1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone (CID 23577678) is 1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone.
What is the SMILES notation for 1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone?
The canonical SMILES for 1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone is CC(=O)c1cn2cnnc2c2ccccc12.
What is the InChIKey of 1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone?
The InChIKey is BMQSEWCOKIHREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c1-8(16)11-6-15-7-13-14-12(15)10-5-3-2-4-9(10)11/h2-7H,1H3.
What are the key properties of 1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone?
1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone has a molecular weight of 211.22 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1,2,4]triazolo[3,4-a]isoquinolin-6-yl)ethanone is sourced from PubChem (CID 23577678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).