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

C13H20N4O3 — CID 63134195

IUPAC3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)Cn2cncn2)C1
InChIInChI=1S/C13H20N4O3/c1-2-4-13(12(19)20)5-3-6-16(8-13)11(18)7-17-10-14-9-15-17/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyYLVQYGOXMKPWOC-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.77
Rot. Bonds5

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

3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 63134195) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID63134195
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)Cn2cncn2)C1
InChIInChI=1S/C13H20N4O3/c1-2-4-13(12(19)20)5-3-6-16(8-13)11(18)7-17-10-14-9-15-17/h9-10H,2-8H2,1H3,(H,19,20)
InChIKeyYLVQYGOXMKPWOC-UHFFFAOYSA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-4-carboxylic acid
CID 63125606
3-propyl-1-[2-(triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 115348165
(3R)-3-propyl-1-(2-pyrrolidin-1-ylacetyl)piperidine-3-carboxylic acid
CID 97144655
1-acetyl-3-propylpiperidine-3-carboxylic acid
CID 63134362
3-ethyl-1-[2-(tetrazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 63134611
1-(2-cyclopropylacetyl)-3-propylpiperidine-3-carboxylic acid
CID 63134594
3-propyl-1-(2-pyrazin-2-ylacetyl)piperidine-3-carboxylic acid
CID 70710542
1-(3-amino-3-methylbutanoyl)-3-propylpiperidine-3-carboxylic acid
CID 64676856
3-propyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63144947
N-propan-2-yl-3-[(2-pyridin-3-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide
CID 110231892
N-methyl-3-[(2-thiophen-2-ylphenyl)methyl]-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxamide
CID 110231925
1-(5-hydroxypyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
CID 63850654

Frequently Asked Questions

What is the IUPAC name of 3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid (CID 63134195) is 3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(C(=O)Cn2cncn2)C1.
What is the InChIKey of 3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is YLVQYGOXMKPWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-4-13(12(19)20)5-3-6-16(8-13)11(18)7-17-10-14-9-15-17/h9-10H,2-8H2,1H3,(H,19,20).
What are the key properties of 3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid?
3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63134195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).