3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole

C11H13N3OS — CID 84596970

IUPAC3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)SCc2ccccn2)n1
InChIInChI=1S/C11H13N3OS/c1-8(11-13-9(2)14-15-11)16-7-10-5-3-4-6-12-10/h3-6,8H,7H2,1-2H3
InChIKeyGRCRVVQGXPCOSI-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.77
Rot. Bonds4

About 3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole

3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole (PubChem CID 84596970) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole
PubChem CID84596970
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole
SMILESCc1noc(C(C)SCc2ccccn2)n1
InChIInChI=1S/C11H13N3OS/c1-8(11-13-9(2)14-15-11)16-7-10-5-3-4-6-12-10/h3-6,8H,7H2,1-2H3
InChIKeyGRCRVVQGXPCOSI-UHFFFAOYSA-N
XLogP2.77
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole (CID 84596970) is 3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole is Cc1noc(C(C)SCc2ccccn2)n1.
What is the InChIKey of 3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole?
The InChIKey is GRCRVVQGXPCOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-8(11-13-9(2)14-15-11)16-7-10-5-3-4-6-12-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole?
3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole has a molecular weight of 235.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-(pyridin-2-ylmethylsulfanyl)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 84596970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).