1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone

C16H19N5O2S — CID 17445881

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3ncccn3n2)c1C
InChIInChI=1S/C16H19N5O2S/c1-11-9-13(12(2)20(11)7-8-23-3)14(22)10-24-16-18-15-17-5-4-6-21(15)19-16/h4-6,9H,7-8,10H2,1-3H3
InChIKeyPKJMCDIEPRCRCE-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.16
Rot. Bonds7

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone (PubChem CID 17445881) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
PubChem CID17445881
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nc3ncccn3n2)c1C
InChIInChI=1S/C16H19N5O2S/c1-11-9-13(12(2)20(11)7-8-23-3)14(22)10-24-16-18-15-17-5-4-6-21(15)19-16/h4-6,9H,7-8,10H2,1-3H3
InChIKeyPKJMCDIEPRCRCE-UHFFFAOYSA-N
XLogP2.16
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone (CID 17445881) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone is COCCn1c(C)cc(C(=O)CSc2nc3ncccn3n2)c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
The InChIKey is PKJMCDIEPRCRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-11-9-13(12(2)20(11)7-8-23-3)14(22)10-24-16-18-15-17-5-4-6-21(15)19-16/h4-6,9H,7-8,10H2,1-3H3.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone has a molecular weight of 345.43 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone is sourced from PubChem (CID 17445881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).