1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid

C11H16N4O3 — CID 43211094

IUPAC1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCC(C(=O)N1CCCC(C(=O)O)C1)n1cncn1
InChIInChI=1S/C11H16N4O3/c1-8(15-7-12-6-13-15)10(16)14-4-2-3-9(5-14)11(17)18/h6-9H,2-5H2,1H3,(H,17,18)
InChIKeyUUSBVGASRDTFOF-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.16
Rot. Bonds3

About 1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid

1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 43211094) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid
PubChem CID43211094
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCC(C(=O)N1CCCC(C(=O)O)C1)n1cncn1
InChIInChI=1S/C11H16N4O3/c1-8(15-7-12-6-13-15)10(16)14-4-2-3-9(5-14)11(17)18/h6-9H,2-5H2,1H3,(H,17,18)
InChIKeyUUSBVGASRDTFOF-UHFFFAOYSA-N
XLogP0.16
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 ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid (CID 43211094) is 1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid is CC(C(=O)N1CCCC(C(=O)O)C1)n1cncn1.
What is the InChIKey of 1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is UUSBVGASRDTFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8(15-7-12-6-13-15)10(16)14-4-2-3-9(5-14)11(17)18/h6-9H,2-5H2,1H3,(H,17,18).
What are the key properties of 1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid?
1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43211094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).