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

C20H19N5O3 — CID 122191464

IUPAC2-[1-(1-benzoylpiperidin-4-yl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CCN(C(=O)c4ccccc4)CC3)nn2)c1
InChIInChI=1S/C20H19N5O3/c26-19(14-4-2-1-3-5-14)24-10-7-16(8-11-24)25-13-18(22-23-25)17-12-15(20(27)28)6-9-21-17/h1-6,9,12-13,16H,7-8,10-11H2,(H,27,28)
InChIKeyANQUCAXLTCZJAM-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.52
Rot. Bonds4

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

2-[1-(1-benzoylpiperidin-4-yl)triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 122191464) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[1-(1-benzoylpiperidin-4-yl)triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-benzoylpiperidin-4-yl)triazol-4-yl]pyridine-4-carboxylic acid
PubChem CID122191464
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-[1-(1-benzoylpiperidin-4-yl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(C3CCN(C(=O)c4ccccc4)CC3)nn2)c1
InChIInChI=1S/C20H19N5O3/c26-19(14-4-2-1-3-5-14)24-10-7-16(8-11-24)25-13-18(22-23-25)17-12-15(20(27)28)6-9-21-17/h1-6,9,12-13,16H,7-8,10-11H2,(H,27,28)
InChIKeyANQUCAXLTCZJAM-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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Related Compounds

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CID 86305917
CID 86305917
CID 168148191
CID 168148191
CID 73356544
CID 73356544
CID 101882871
CID 101882871
CID 122191467
CID 122191467
CID 122191474
CID 122191474
CID 122191475
CID 122191475
CID 122191480
CID 122191480

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzoylpiperidin-4-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(1-benzoylpiperidin-4-yl)triazol-4-yl]pyridine-4-carboxylic acid (CID 122191464) is 2-[1-(1-benzoylpiperidin-4-yl)triazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(1-benzoylpiperidin-4-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(1-benzoylpiperidin-4-yl)triazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(C3CCN(C(=O)c4ccccc4)CC3)nn2)c1.
What is the InChIKey of 2-[1-(1-benzoylpiperidin-4-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is ANQUCAXLTCZJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c26-19(14-4-2-1-3-5-14)24-10-7-16(8-11-24)25-13-18(22-23-25)17-12-15(20(27)28)6-9-21-17/h1-6,9,12-13,16H,7-8,10-11H2,(H,27,28).
What are the key properties of 2-[1-(1-benzoylpiperidin-4-yl)triazol-4-yl]pyridine-4-carboxylic acid?
2-[1-(1-benzoylpiperidin-4-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-4-yl)triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122191464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).