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

C16H15N3O3S — CID 2107101

IUPAC1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc3ccccn23)cc1OC
InChIInChI=1S/C16H15N3O3S/c1-21-13-7-6-11(9-14(13)22-2)12(20)10-23-16-18-17-15-5-3-4-8-19(15)16/h3-9H,10H2,1-2H3
InChIKeyNCKJFUGADMKBFT-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.72
Rot. Bonds6

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

1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (PubChem CID 2107101) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
PubChem CID2107101
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nnc3ccccn23)cc1OC
InChIInChI=1S/C16H15N3O3S/c1-21-13-7-6-11(9-14(13)22-2)12(20)10-23-16-18-17-15-5-3-4-8-19(15)16/h3-9H,10H2,1-2H3
InChIKeyNCKJFUGADMKBFT-UHFFFAOYSA-N
XLogP2.72
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (CID 2107101) is 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is COc1ccc(C(=O)CSc2nnc3ccccn23)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The InChIKey is NCKJFUGADMKBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-21-13-7-6-11(9-14(13)22-2)12(20)10-23-16-18-17-15-5-3-4-8-19(15)16/h3-9H,10H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone has a molecular weight of 329.38 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 2107101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).