1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one

C16H23N5O — CID 154787634

IUPAC1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one
SMILESO=c1ccccn1Cc1cn(CCN2CCCCCC2)nn1
InChIInChI=1S/C16H23N5O/c22-16-7-3-6-10-20(16)13-15-14-21(18-17-15)12-11-19-8-4-1-2-5-9-19/h3,6-7,10,14H,1-2,4-5,8-9,11-13H2
InChIKeyPBHYGJUBHVOSJF-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.36
Rot. Bonds5

About 1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one

1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one (PubChem CID 154787634) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one
PubChem CID154787634
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one
SMILESO=c1ccccn1Cc1cn(CCN2CCCCCC2)nn1
InChIInChI=1S/C16H23N5O/c22-16-7-3-6-10-20(16)13-15-14-21(18-17-15)12-11-19-8-4-1-2-5-9-19/h3,6-7,10,14H,1-2,4-5,8-9,11-13H2
InChIKeyPBHYGJUBHVOSJF-UHFFFAOYSA-N
XLogP1.36
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

CID 168290842
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CID 132217027
CID 132217027
CID 132217069
CID 132217069
CID 132222078
CID 132222078
CID 145076451
CID 145076451
CID 145076719
CID 145076719
CID 145076722
CID 145076722
CID 145076723
CID 145076723
CID 62755799
CID 62755799
CID 62755967
CID 62755967

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one?
The IUPAC name of 1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one (CID 154787634) is 1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one is O=c1ccccn1Cc1cn(CCN2CCCCCC2)nn1.
What is the InChIKey of 1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one?
The InChIKey is PBHYGJUBHVOSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c22-16-7-3-6-10-20(16)13-15-14-21(18-17-15)12-11-19-8-4-1-2-5-9-19/h3,6-7,10,14H,1-2,4-5,8-9,11-13H2.
What are the key properties of 1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one?
1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one has a molecular weight of 301.39 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]pyridin-2-one is sourced from PubChem (CID 154787634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).