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

C13H17N5OS — CID 647378

IUPAC1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2ncccn12)N1CCCCCC1
InChIInChI=1S/C13H17N5OS/c19-11(17-7-3-1-2-4-8-17)10-20-13-16-15-12-14-6-5-9-18(12)13/h5-6,9H,1-4,7-8,10H2
InChIKeyCAERIBRSSPDJAN-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.62
Rot. Bonds3

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

1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone (PubChem CID 647378) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone
PubChem CID647378
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone
SMILESO=C(CSc1nnc2ncccn12)N1CCCCCC1
InChIInChI=1S/C13H17N5OS/c19-11(17-7-3-1-2-4-8-17)10-20-13-16-15-12-14-6-5-9-18(12)13/h5-6,9H,1-4,7-8,10H2
InChIKeyCAERIBRSSPDJAN-UHFFFAOYSA-N
XLogP1.62
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone (CID 647378) is 1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone is O=C(CSc1nnc2ncccn12)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone?
The InChIKey is CAERIBRSSPDJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c19-11(17-7-3-1-2-4-8-17)10-20-13-16-15-12-14-6-5-9-18(12)13/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone?
1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone has a molecular weight of 291.38 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylsulfanyl)ethanone is sourced from PubChem (CID 647378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).