1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

C16H13N3O3S — CID 2243196

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13N3O3S/c20-12(11-4-5-13-14(9-11)22-8-7-21-13)10-23-16-18-17-15-3-1-2-6-19(15)16/h1-6,9H,7-8,10H2
InChIKeyYYCYXEXMCIMKLK-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.48
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (PubChem CID 2243196) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
PubChem CID2243196
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H13N3O3S/c20-12(11-4-5-13-14(9-11)22-8-7-21-13)10-23-16-18-17-15-3-1-2-6-19(15)16/h1-6,9H,7-8,10H2
InChIKeyYYCYXEXMCIMKLK-UHFFFAOYSA-N
XLogP2.48
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (CID 2243196) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The InChIKey is YYCYXEXMCIMKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-12(11-4-5-13-14(9-11)22-8-7-21-13)10-23-16-18-17-15-3-1-2-6-19(15)16/h1-6,9H,7-8,10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone has a molecular weight of 327.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 2243196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).