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

C14H11N3OS — CID 55023570

IUPAC1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccccc1Sc1nnc2ccccn12
InChIInChI=1S/C14H11N3OS/c1-10(18)11-6-2-3-7-12(11)19-14-16-15-13-8-4-5-9-17(13)14/h2-9H,1H3
InChIKeyBBQDYYQURWSRCH-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.08
Rot. Bonds3

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

1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone (PubChem CID 55023570) has the molecular formula C14H11N3OS and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
PubChem CID55023570
Molecular FormulaC14H11N3OS
Molecular Weight269.33 g/mol
Exact Mass269.06
IUPAC Name1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
SMILESCC(=O)c1ccccc1Sc1nnc2ccccn12
InChIInChI=1S/C14H11N3OS/c1-10(18)11-6-2-3-7-12(11)19-14-16-15-13-8-4-5-9-17(13)14/h2-9H,1H3
InChIKeyBBQDYYQURWSRCH-UHFFFAOYSA-N
XLogP3.08
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-fluoro-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone
CID 60678710
3-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanoic acid
CID 62849275
6-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pyridine-3-carboxylic acid
CID 62848956
methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate
CID 62850719
(1R)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanol
CID 55238535
4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)pentanoic acid
CID 55126924
[2-chloro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]methanol
CID 63835689
2-amino-3-fluoro-6-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoic acid
CID 83207534
3-methyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzaldehyde
CID 63803060
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanoate
CID 60626209
(2R)-N-carbamoyl-3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 7888908
N-phenyl-N-propan-2-yl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558393

Frequently Asked Questions

What is the IUPAC name of 1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone (CID 55023570) is 1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone is CC(=O)c1ccccc1Sc1nnc2ccccn12.
What is the InChIKey of 1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone?
The InChIKey is BBQDYYQURWSRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3OS/c1-10(18)11-6-2-3-7-12(11)19-14-16-15-13-8-4-5-9-17(13)14/h2-9H,1H3.
What are the key properties of 1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone?
1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone has a molecular weight of 269.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 55023570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).