2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol

C12H19N3OS — CID 117157959

IUPAC2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol
SMILESOC1CCCn2nc(CC3CCCCS3)nc21
InChIInChI=1S/C12H19N3OS/c16-10-5-3-6-15-12(10)13-11(14-15)8-9-4-1-2-7-17-9/h9-10,16H,1-8H2
InChIKeyJSINQFBKTZHLQB-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.93
Rot. Bonds2

About 2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol

2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol (PubChem CID 117157959) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol.

Molecular Properties

Compound Name2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol
PubChem CID117157959
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol
SMILESOC1CCCn2nc(CC3CCCCS3)nc21
InChIInChI=1S/C12H19N3OS/c16-10-5-3-6-15-12(10)13-11(14-15)8-9-4-1-2-7-17-9/h9-10,16H,1-8H2
InChIKeyJSINQFBKTZHLQB-UHFFFAOYSA-N
XLogP1.93
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol?
The IUPAC name of 2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol (CID 117157959) is 2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol.
What is the SMILES notation for 2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol?
The canonical SMILES for 2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol is OC1CCCn2nc(CC3CCCCS3)nc21.
What is the InChIKey of 2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol?
The InChIKey is JSINQFBKTZHLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c16-10-5-3-6-15-12(10)13-11(14-15)8-9-4-1-2-7-17-9/h9-10,16H,1-8H2.
What are the key properties of 2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol?
2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol has a molecular weight of 253.37 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-ol is sourced from PubChem (CID 117157959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).