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

[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methanol
CID 78357904
4-(chloromethyl)-1-(2-pyrrolidin-1-ylethyl)triazole
CID 62399864
1-[2-[4-(3-chloropropyl)triazol-1-yl]ethyl]pyridin-2-one
CID 113374629
3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid
CID 107460616
N-methyl-1-[1-(2-pyrrolidin-1-ylethyl)triazol-4-yl]methanamine
CID 62438466
N-[[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 62438721
1-[2-[4-(2-bromoethyl)-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 82907733
2-methyl-N-[[1-(2-piperidin-1-ylethyl)triazol-4-yl]methyl]propan-1-amine
CID 62425058
[6-[1-[2-(azepan-1-yl)ethyl]triazol-4-yl]-2-pyridinyl]methanol
CID 166278065
1-[2-(4-chloropiperidin-1-yl)ethyl]pyridin-2-one
CID 82907199
(5S)-5-[[4-(2-piperidin-1-ylethyl)triazol-1-yl]methyl]pyrrolidin-2-one
CID 167964801
11-[1-(2-piperidin-1-ylethyl)triazole-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 75100827

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).