3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one

C11H13N3OS — CID 117143883

IUPAC3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one
SMILESO=c1ccn2c(CC3CCSC3)n[nH]c2c1
InChIInChI=1S/C11H13N3OS/c15-9-1-3-14-10(12-13-11(14)6-9)5-8-2-4-16-7-8/h1,3,6,8,13H,2,4-5,7H2
InChIKeyMZXLFSWBZFWOKX-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.32
Rot. Bonds2

About 3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one

3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one (PubChem CID 117143883) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one.

Molecular Properties

Compound Name3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one
PubChem CID117143883
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one
SMILESO=c1ccn2c(CC3CCSC3)n[nH]c2c1
InChIInChI=1S/C11H13N3OS/c15-9-1-3-14-10(12-13-11(14)6-9)5-8-2-4-16-7-8/h1,3,6,8,13H,2,4-5,7H2
InChIKeyMZXLFSWBZFWOKX-UHFFFAOYSA-N
XLogP1.32
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one?
The IUPAC name of 3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one (CID 117143883) is 3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one.
What is the SMILES notation for 3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one?
The canonical SMILES for 3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one is O=c1ccn2c(CC3CCSC3)n[nH]c2c1.
What is the InChIKey of 3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one?
The InChIKey is MZXLFSWBZFWOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c15-9-1-3-14-10(12-13-11(14)6-9)5-8-2-4-16-7-8/h1,3,6,8,13H,2,4-5,7H2.
What are the key properties of 3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one?
3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one has a molecular weight of 235.31 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiolan-3-ylmethyl)-1H-[1,2,4]triazolo[4,3-a]pyridin-7-one is sourced from PubChem (CID 117143883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).