1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

C16H15N3O2S — CID 2084536

IUPAC1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCCOc1ccc(C(=O)CSc2nnc3ccccn23)cc1
InChIInChI=1S/C16H15N3O2S/c1-2-21-13-8-6-12(7-9-13)14(20)11-22-16-18-17-15-5-3-4-10-19(15)16/h3-10H,2,11H2,1H3
InChIKeyHMNRFRMHGXFXBZ-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.10
Rot. Bonds6

About 1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone

1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (PubChem CID 2084536) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
PubChem CID2084536
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCCOc1ccc(C(=O)CSc2nnc3ccccn23)cc1
InChIInChI=1S/C16H15N3O2S/c1-2-21-13-8-6-12(7-9-13)14(20)11-22-16-18-17-15-5-3-4-10-19(15)16/h3-10H,2,11H2,1H3
InChIKeyHMNRFRMHGXFXBZ-UHFFFAOYSA-N
XLogP3.10
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (CID 2084536) is 1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is CCOc1ccc(C(=O)CSc2nnc3ccccn23)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The InChIKey is HMNRFRMHGXFXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-2-21-13-8-6-12(7-9-13)14(20)11-22-16-18-17-15-5-3-4-10-19(15)16/h3-10H,2,11H2,1H3.
What are the key properties of 1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone has a molecular weight of 313.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 2084536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).