4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid

C18H15N3O3 — CID 159758210

IUPAC4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc3nc(CC(=O)C4CC4)nn23)cc1
InChIInChI=1S/C18H15N3O3/c22-15(12-6-7-12)10-16-19-17-3-1-2-14(21(17)20-16)11-4-8-13(9-5-11)18(23)24/h1-5,8-9,12H,6-7,10H2,(H,23,24)
InChIKeyNENRKDQZEMHRDZ-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.62
Rot. Bonds5

About 4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid

4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid (PubChem CID 159758210) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid
PubChem CID159758210
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc3nc(CC(=O)C4CC4)nn23)cc1
InChIInChI=1S/C18H15N3O3/c22-15(12-6-7-12)10-16-19-17-3-1-2-14(21(17)20-16)11-4-8-13(9-5-11)18(23)24/h1-5,8-9,12H,6-7,10H2,(H,23,24)
InChIKeyNENRKDQZEMHRDZ-UHFFFAOYSA-N
XLogP2.62
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
The IUPAC name of 4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid (CID 159758210) is 4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid.
What is the SMILES notation for 4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
The canonical SMILES for 4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid is O=C(O)c1ccc(-c2cccc3nc(CC(=O)C4CC4)nn23)cc1.
What is the InChIKey of 4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
The InChIKey is NENRKDQZEMHRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-15(12-6-7-12)10-16-19-17-3-1-2-14(21(17)20-16)11-4-8-13(9-5-11)18(23)24/h1-5,8-9,12H,6-7,10H2,(H,23,24).
What are the key properties of 4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid?
4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid has a molecular weight of 321.34 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclopropyl-2-oxoethyl)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzoic acid is sourced from PubChem (CID 159758210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).