1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid

C11H16N4O4 — CID 66289739

IUPAC1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2CCCC(CO)C2)nn1
InChIInChI=1S/C11H16N4O4/c16-7-8-2-1-3-14(4-8)10(17)6-15-5-9(11(18)19)12-13-15/h5,8,16H,1-4,6-7H2,(H,18,19)
InChIKeyMQJOOBNECSKGML-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.79
Rot. Bonds4

About 1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66289739) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66289739
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC(=O)N2CCCC(CO)C2)nn1
InChIInChI=1S/C11H16N4O4/c16-7-8-2-1-3-14(4-8)10(17)6-15-5-9(11(18)19)12-13-15/h5,8,16H,1-4,6-7H2,(H,18,19)
InChIKeyMQJOOBNECSKGML-UHFFFAOYSA-N
XLogP-0.79
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(azepan-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059933
N-[1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazol-4-yl]-2-methylpropanamide
CID 112531833
2-(3-amino-1,2,4-triazol-1-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54901528
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
2-(4-aminopyrazol-1-yl)-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43590005
1-[2-[3-(3-fluoro-5-hydroxyphenyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
CID 166392461
1-[2-oxo-2-(3,4,5-trimethylpiperazin-1-yl)ethyl]triazole-4-carboxylic acid
CID 114539319
1-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]triazole-4-carboxylic acid
CID 66288078
1-[2-(4-ethyl-3-methylpiperazin-1-yl)-2-oxoethyl]triazole-4-carboxylic acid
CID 66289138
1-[[(3R)-1-(cyclopentene-1-carbonyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95193191
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
1-[2-oxo-2-(3-oxo-1,4-diazepan-1-yl)ethyl]triazole-4-carboxylic acid
CID 66289145

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid (CID 66289739) is 1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CC(=O)N2CCCC(CO)C2)nn1.
What is the InChIKey of 1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is MQJOOBNECSKGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c16-7-8-2-1-3-14(4-8)10(17)6-15-5-9(11(18)19)12-13-15/h5,8,16H,1-4,6-7H2,(H,18,19).
What are the key properties of 1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66289739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).