2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one

C12H15N3OS — CID 117132182

IUPAC2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
SMILESO=c1cccc2nc(CC3CCCCS3)[nH]n12
InChIInChI=1S/C12H15N3OS/c16-12-6-3-5-11-13-10(14-15(11)12)8-9-4-1-2-7-17-9/h3,5-6,9H,1-2,4,7-8H2,(H,13,14)
InChIKeyXKGFMVSZNVFXCG-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.85
Rot. Bonds2

About 2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one

2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one (PubChem CID 117132182) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one.

Molecular Properties

Compound Name2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
PubChem CID117132182
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
SMILESO=c1cccc2nc(CC3CCCCS3)[nH]n12
InChIInChI=1S/C12H15N3OS/c16-12-6-3-5-11-13-10(14-15(11)12)8-9-4-1-2-7-17-9/h3,5-6,9H,1-2,4,7-8H2,(H,13,14)
InChIKeyXKGFMVSZNVFXCG-UHFFFAOYSA-N
XLogP1.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
The IUPAC name of 2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one (CID 117132182) is 2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one.
What is the SMILES notation for 2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
The canonical SMILES for 2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one is O=c1cccc2nc(CC3CCCCS3)[nH]n12.
What is the InChIKey of 2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
The InChIKey is XKGFMVSZNVFXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c16-12-6-3-5-11-13-10(14-15(11)12)8-9-4-1-2-7-17-9/h3,5-6,9H,1-2,4,7-8H2,(H,13,14).
What are the key properties of 2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one?
2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one has a molecular weight of 249.34 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-ylmethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one is sourced from PubChem (CID 117132182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).