2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C13H17N5O2 — CID 44895013

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESO=C(Cn1nc2ncccn2c1=O)N1CCCCCC1
InChIInChI=1S/C13H17N5O2/c19-11(16-7-3-1-2-4-8-16)10-18-13(20)17-9-5-6-14-12(17)15-18/h5-6,9H,1-4,7-8,10H2
InChIKeyCFLSWEPVKUPYRT-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.29
Rot. Bonds2

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

2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 44895013) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID44895013
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESO=C(Cn1nc2ncccn2c1=O)N1CCCCCC1
InChIInChI=1S/C13H17N5O2/c19-11(16-7-3-1-2-4-8-16)10-18-13(20)17-9-5-6-14-12(17)15-18/h5-6,9H,1-4,7-8,10H2
InChIKeyCFLSWEPVKUPYRT-UHFFFAOYSA-N
XLogP0.29
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 44895013) is 2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is O=C(Cn1nc2ncccn2c1=O)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is CFLSWEPVKUPYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c19-11(16-7-3-1-2-4-8-16)10-18-13(20)17-9-5-6-14-12(17)15-18/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 275.31 g/mol, XLogP of 0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 44895013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).