2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid

C20H24N4O3 — CID 72927610

IUPAC2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1nc(C2CCCC2)nc1CN1CCCCC1=O
InChIInChI=1S/C20H24N4O3/c25-18-11-5-6-12-23(18)13-17-21-19(14-7-1-2-8-14)22-24(17)16-10-4-3-9-15(16)20(26)27/h3-4,9-10,14H,1-2,5-8,11-13H2,(H,26,27)
InChIKeyUEKPXUYQXYGIOI-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.14
Rot. Bonds5

About 2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid

2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 72927610) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid
PubChem CID72927610
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1nc(C2CCCC2)nc1CN1CCCCC1=O
InChIInChI=1S/C20H24N4O3/c25-18-11-5-6-12-23(18)13-17-21-19(14-7-1-2-8-14)22-24(17)16-10-4-3-9-15(16)20(26)27/h3-4,9-10,14H,1-2,5-8,11-13H2,(H,26,27)
InChIKeyUEKPXUYQXYGIOI-UHFFFAOYSA-N
XLogP3.14
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid (CID 72927610) is 2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid is O=C(O)c1ccccc1-n1nc(C2CCCC2)nc1CN1CCCCC1=O.
What is the InChIKey of 2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is UEKPXUYQXYGIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-18-11-5-6-12-23(18)13-17-21-19(14-7-1-2-8-14)22-24(17)16-10-4-3-9-15(16)20(26)27/h3-4,9-10,14H,1-2,5-8,11-13H2,(H,26,27).
What are the key properties of 2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid?
2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 368.44 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclopentyl-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 72927610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).