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

C20H19N5O3 — CID 122191480

IUPAC2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIInChI=1S/C20H19N5O3/c26-19(14-5-2-1-3-6-14)24-10-4-7-16(12-24)25-13-18(22-23-25)17-11-15(20(27)28)8-9-21-17/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2,(H,27,28)
InChIKeyBFLBQNQXHXJNHU-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.52
Rot. Bonds4

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

2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 122191480) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
PubChem CID122191480
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)c4ccccc4)C3)nn2)c1
InChIInChI=1S/C20H19N5O3/c26-19(14-5-2-1-3-6-14)24-10-4-7-16(12-24)25-13-18(22-23-25)17-11-15(20(27)28)8-9-21-17/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2,(H,27,28)
InChIKeyBFLBQNQXHXJNHU-UHFFFAOYSA-N
XLogP2.52
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid (CID 122191480) is 2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(C3CCCN(C(=O)c4ccccc4)C3)nn2)c1.
What is the InChIKey of 2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is BFLBQNQXHXJNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c26-19(14-5-2-1-3-6-14)24-10-4-7-16(12-24)25-13-18(22-23-25)17-11-15(20(27)28)8-9-21-17/h1-3,5-6,8-9,11,13,16H,4,7,10,12H2,(H,27,28).
What are the key properties of 2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzoylpiperidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122191480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).