3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C15H15N3O3 — CID 81495388

IUPAC3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(C3Cc4ccccc4O3)n2C1
InChIInChI=1S/C15H15N3O3/c19-15(20)10-5-6-13-16-17-14(18(13)8-10)12-7-9-3-1-2-4-11(9)21-12/h1-4,10,12H,5-8H2,(H,19,20)
InChIKeyOAWOUMYTTHLCHG-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.60
Rot. Bonds2

About 3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 81495388) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID81495388
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(C3Cc4ccccc4O3)n2C1
InChIInChI=1S/C15H15N3O3/c19-15(20)10-5-6-13-16-17-14(18(13)8-10)12-7-9-3-1-2-4-11(9)21-12/h1-4,10,12H,5-8H2,(H,19,20)
InChIKeyOAWOUMYTTHLCHG-UHFFFAOYSA-N
XLogP1.60
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 81495388) is 3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2nnc(C3Cc4ccccc4O3)n2C1.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is OAWOUMYTTHLCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-15(20)10-5-6-13-16-17-14(18(13)8-10)12-7-9-3-1-2-4-11(9)21-12/h1-4,10,12H,5-8H2,(H,19,20).
What are the key properties of 3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 81495388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).