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

C16H15N3OS — CID 2081257

IUPAC1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc3ccccn23)c(C)c1
InChIInChI=1S/C16H15N3OS/c1-11-6-7-13(12(2)9-11)14(20)10-21-16-18-17-15-5-3-4-8-19(15)16/h3-9H,10H2,1-2H3
InChIKeyXJYUZJBGRSNVKZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.32
Rot. Bonds4

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

1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (PubChem CID 2081257) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
PubChem CID2081257
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnc3ccccn23)c(C)c1
InChIInChI=1S/C16H15N3OS/c1-11-6-7-13(12(2)9-11)14(20)10-21-16-18-17-15-5-3-4-8-19(15)16/h3-9H,10H2,1-2H3
InChIKeyXJYUZJBGRSNVKZ-UHFFFAOYSA-N
XLogP3.32
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone (CID 2081257) is 1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is Cc1ccc(C(=O)CSc2nnc3ccccn23)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
The InChIKey is XJYUZJBGRSNVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-6-7-13(12(2)9-11)14(20)10-21-16-18-17-15-5-3-4-8-19(15)16/h3-9H,10H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone?
1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone has a molecular weight of 297.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 2081257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).