1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid

C11H16N4O3 — CID 62059933

IUPAC1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2CCCCCC2)nn1
InChIInChI=1S/C11H16N4O3/c16-10(14-5-3-1-2-4-6-14)8-15-7-9(11(17)18)12-13-15/h7H,1-6,8H2,(H,17,18)
InChIKeyWWNICFUHNLQGOS-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.38
Rot. Bonds3

About 1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid

1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 62059933) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID62059933
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2CCCCCC2)nn1
InChIInChI=1S/C11H16N4O3/c16-10(14-5-3-1-2-4-6-14)8-15-7-9(11(17)18)12-13-15/h7H,1-6,8H2,(H,17,18)
InChIKeyWWNICFUHNLQGOS-UHFFFAOYSA-N
XLogP0.38
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid
CID 66288078
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289328
1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289739
1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid
CID 66289145
1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289534
2-[4-(azepane-1-carbonyl)triazol-1-yl]acetic acid
CID 66288731
1-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66290172
1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 114539319
1-[2-oxo-2-(2,2,6,6-tetramethylmorpholin-4-yl)ethyl]triazole-4-carboxylic acid
CID 102745110
1-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 66288894
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]ethyl]triazole-4-carboxylic acid
CID 61442683
N-[1-(2-oxo-2-piperidin-1-ylethyl)triazol-4-yl]propanamide
CID 112530434

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid (CID 62059933) is 1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC(=O)N2CCCCCC2)nn1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is WWNICFUHNLQGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c16-10(14-5-3-1-2-4-6-14)8-15-7-9(11(17)18)12-13-15/h7H,1-6,8H2,(H,17,18).
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).