2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid

C17H21N5O3 — CID 122191479

IUPAC2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESCCCC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIInChI=1S/C17H21N5O3/c1-2-4-16(23)21-8-3-5-13(10-21)22-11-15(19-20-22)14-9-12(17(24)25)6-7-18-14/h6-7,9,11,13H,2-5,8,10H2,1H3,(H,24,25)
InChIKeyAAMPETJUYUYVFI-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.00
Rot. Bonds5

About 2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid

2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 122191479) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
PubChem CID122191479
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESCCCC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIInChI=1S/C17H21N5O3/c1-2-4-16(23)21-8-3-5-13(10-21)22-11-15(19-20-22)14-9-12(17(24)25)6-7-18-14/h6-7,9,11,13H,2-5,8,10H2,1H3,(H,24,25)
InChIKeyAAMPETJUYUYVFI-UHFFFAOYSA-N
XLogP2.00
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid (CID 122191479) is 2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid is CCCC(=O)N1CCCC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1.
What is the InChIKey of 2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is AAMPETJUYUYVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-2-4-16(23)21-8-3-5-13(10-21)22-11-15(19-20-22)14-9-12(17(24)25)6-7-18-14/h6-7,9,11,13H,2-5,8,10H2,1H3,(H,24,25).
What are the key properties of 2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-butanoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122191479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).