2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone

C16H26N4O2S — CID 24651929

IUPAC2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2n[nH]c(CCC3CCCC3)n2)CCO1
InChIInChI=1S/C16H26N4O2S/c1-12-10-20(8-9-22-12)15(21)11-23-16-17-14(18-19-16)7-6-13-4-2-3-5-13/h12-13H,2-11H2,1H3,(H,17,18,19)
InChIKeyZLFQATSZXXWVNH-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.27
Rot. Bonds6

About 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone (PubChem CID 24651929) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
PubChem CID24651929
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2n[nH]c(CCC3CCCC3)n2)CCO1
InChIInChI=1S/C16H26N4O2S/c1-12-10-20(8-9-22-12)15(21)11-23-16-17-14(18-19-16)7-6-13-4-2-3-5-13/h12-13H,2-11H2,1H3,(H,17,18,19)
InChIKeyZLFQATSZXXWVNH-UHFFFAOYSA-N
XLogP2.27
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone (CID 24651929) is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone is CC1CN(C(=O)CSc2n[nH]c(CCC3CCCC3)n2)CCO1.
What is the InChIKey of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The InChIKey is ZLFQATSZXXWVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-12-10-20(8-9-22-12)15(21)11-23-16-17-14(18-19-16)7-6-13-4-2-3-5-13/h12-13H,2-11H2,1H3,(H,17,18,19).
What are the key properties of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone has a molecular weight of 338.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone is sourced from PubChem (CID 24651929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).