[3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol

C12H19N3OS — CID 117149498

IUPAC[3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
SMILESOCC1CCCc2nnc(CC3CCSC3)n21
InChIInChI=1S/C12H19N3OS/c16-7-10-2-1-3-11-13-14-12(15(10)11)6-9-4-5-17-8-9/h9-10,16H,1-8H2
InChIKeyCJTHWXJKDMUYLT-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.44
Rot. Bonds3

About [3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol

[3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol (PubChem CID 117149498) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is [3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol.

Molecular Properties

Compound Name[3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
PubChem CID117149498
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name[3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol
SMILESOCC1CCCc2nnc(CC3CCSC3)n21
InChIInChI=1S/C12H19N3OS/c16-7-10-2-1-3-11-13-14-12(15(10)11)6-9-4-5-17-8-9/h9-10,16H,1-8H2
InChIKeyCJTHWXJKDMUYLT-UHFFFAOYSA-N
XLogP1.44
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol?
The IUPAC name of [3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol (CID 117149498) is [3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol.
What is the SMILES notation for [3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol?
The canonical SMILES for [3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol is OCC1CCCc2nnc(CC3CCSC3)n21.
What is the InChIKey of [3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol?
The InChIKey is CJTHWXJKDMUYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c16-7-10-2-1-3-11-13-14-12(15(10)11)6-9-4-5-17-8-9/h9-10,16H,1-8H2.
What are the key properties of [3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol?
[3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol has a molecular weight of 253.37 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(thiolan-3-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methanol is sourced from PubChem (CID 117149498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).