3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine

C12H16N4S — CID 62848596

IUPAC3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccn2c(SCC3CCCNC3)nnc2c1
InChIInChI=1S/C12H16N4S/c1-2-7-16-11(5-1)14-15-12(16)17-9-10-4-3-6-13-8-10/h1-2,5,7,10,13H,3-4,6,8-9H2
InChIKeyBLMHEXCKUJHCKE-UHFFFAOYSA-N
MW248.35 g/mol
LogP1.82
Rot. Bonds3

About 3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine

3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine (PubChem CID 62848596) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine.

Molecular Properties

Compound Name3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
PubChem CID62848596
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine
SMILESc1ccn2c(SCC3CCCNC3)nnc2c1
InChIInChI=1S/C12H16N4S/c1-2-7-16-11(5-1)14-15-12(16)17-9-10-4-3-6-13-8-10/h1-2,5,7,10,13H,3-4,6,8-9H2
InChIKeyBLMHEXCKUJHCKE-UHFFFAOYSA-N
XLogP1.82
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine?
The IUPAC name of 3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine (CID 62848596) is 3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine.
What is the SMILES notation for 3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine?
The canonical SMILES for 3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine is c1ccn2c(SCC3CCCNC3)nnc2c1.
What is the InChIKey of 3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine?
The InChIKey is BLMHEXCKUJHCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-2-7-16-11(5-1)14-15-12(16)17-9-10-4-3-6-13-8-10/h1-2,5,7,10,13H,3-4,6,8-9H2.
What are the key properties of 3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine?
3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine has a molecular weight of 248.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-3-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]pyridine is sourced from PubChem (CID 62848596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).