5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid

C13H20N4O3 — CID 60949630

IUPAC5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
SMILESCn1cnnc1C1CCCN(C(=O)CCCC(=O)O)C1
InChIInChI=1S/C13H20N4O3/c1-16-9-14-15-13(16)10-4-3-7-17(8-10)11(18)5-2-6-12(19)20/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyAIQUFPOTKXCSQZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.78
Rot. Bonds5

About 5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid

5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 60949630) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
PubChem CID60949630
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
SMILESCn1cnnc1C1CCCN(C(=O)CCCC(=O)O)C1
InChIInChI=1S/C13H20N4O3/c1-16-9-14-15-13(16)10-4-3-7-17(8-10)11(18)5-2-6-12(19)20/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyAIQUFPOTKXCSQZ-UHFFFAOYSA-N
XLogP0.78
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5H,6H,7H,8H-(1,2,4)triazolo(4,3-a)pyridine-6-carboxylic acid
CID 25219067
3-Methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 55201525
5,6,7,8-Tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 82413920
(6R)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 51673569
(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 51673571
4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoic acid
CID 54875845
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopiperidine-3-carboxylic acid
CID 55057555
3-Methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 55156178
2-[2-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55201524
1-[3-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]butan-1-one
CID 60763739
6-[3-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid
CID 60948872
2-[3-(4-Methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60948968

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid (CID 60949630) is 5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid is Cn1cnnc1C1CCCN(C(=O)CCCC(=O)O)C1.
What is the InChIKey of 5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid?
The InChIKey is AIQUFPOTKXCSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-16-9-14-15-13(16)10-4-3-7-17(8-10)11(18)5-2-6-12(19)20/h9-10H,2-8H2,1H3,(H,19,20).
What are the key properties of 5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid?
5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 60949630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).