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

C15H24N4O2S — CID 24651946

IUPAC2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2n[nH]c(CC3CCCC3)n2)CCO1
InChIInChI=1S/C15H24N4O2S/c1-11-9-19(6-7-21-11)14(20)10-22-15-16-13(17-18-15)8-12-4-2-3-5-12/h11-12H,2-10H2,1H3,(H,16,17,18)
InChIKeyWHXDVISLNBQHCF-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.88
Rot. Bonds5

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

2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone (PubChem CID 24651946) has the molecular formula C15H24N4O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
PubChem CID24651946
Molecular FormulaC15H24N4O2S
Molecular Weight324.45 g/mol
Exact Mass324.16
IUPAC Name2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
SMILESCC1CN(C(=O)CSc2n[nH]c(CC3CCCC3)n2)CCO1
InChIInChI=1S/C15H24N4O2S/c1-11-9-19(6-7-21-11)14(20)10-22-15-16-13(17-18-15)8-12-4-2-3-5-12/h11-12H,2-10H2,1H3,(H,16,17,18)
InChIKeyWHXDVISLNBQHCF-UHFFFAOYSA-N
XLogP1.88
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The IUPAC name of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone (CID 24651946) is 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The canonical SMILES for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone is CC1CN(C(=O)CSc2n[nH]c(CC3CCCC3)n2)CCO1.
What is the InChIKey of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
The InChIKey is WHXDVISLNBQHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2S/c1-11-9-19(6-7-21-11)14(20)10-22-15-16-13(17-18-15)8-12-4-2-3-5-12/h11-12H,2-10H2,1H3,(H,16,17,18).
What are the key properties of 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone?
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone has a molecular weight of 324.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone is sourced from PubChem (CID 24651946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).