3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one

C12H22N4OS — CID 55128952

IUPAC3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCCC2CCCCN2)n[nH]c1=O
InChIInChI=1S/C12H22N4OS/c1-2-8-16-11(17)14-15-12(16)18-9-6-10-5-3-4-7-13-10/h10,13H,2-9H2,1H3,(H,14,17)
InChIKeyIIZAADZQSXUVJR-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.61
Rot. Bonds6

About 3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one

3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 55128952) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID55128952
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCCC2CCCCN2)n[nH]c1=O
InChIInChI=1S/C12H22N4OS/c1-2-8-16-11(17)14-15-12(16)18-9-6-10-5-3-4-7-13-10/h10,13H,2-9H2,1H3,(H,14,17)
InChIKeyIIZAADZQSXUVJR-UHFFFAOYSA-N
XLogP1.61
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one (CID 55128952) is 3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCCC2CCCCN2)n[nH]c1=O.
What is the InChIKey of 3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is IIZAADZQSXUVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-2-8-16-11(17)14-15-12(16)18-9-6-10-5-3-4-7-13-10/h10,13H,2-9H2,1H3,(H,14,17).
What are the key properties of 3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one?
3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 270.40 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-piperidin-2-ylethylsulfanyl)-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 55128952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).