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

C14H22N4O2 — CID 117147818

IUPAC3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCC(C)N1CCC(c2nnc3n2CC(C(=O)O)CC3)C1
InChIInChI=1S/C14H22N4O2/c1-9(2)17-6-5-10(7-17)13-16-15-12-4-3-11(14(19)20)8-18(12)13/h9-11H,3-8H2,1-2H3,(H,19,20)
InChIKeyGCELMGJHTWQEPZ-UHFFFAOYSA-N
MW278.36 g/mol
LogP1.12
Rot. Bonds3

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

3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 117147818) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID117147818
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCC(C)N1CCC(c2nnc3n2CC(C(=O)O)CC3)C1
InChIInChI=1S/C14H22N4O2/c1-9(2)17-6-5-10(7-17)13-16-15-12-4-3-11(14(19)20)8-18(12)13/h9-11H,3-8H2,1-2H3,(H,19,20)
InChIKeyGCELMGJHTWQEPZ-UHFFFAOYSA-N
XLogP1.12
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 117147818) is 3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is CC(C)N1CCC(c2nnc3n2CC(C(=O)O)CC3)C1.
What is the InChIKey of 3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is GCELMGJHTWQEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-9(2)17-6-5-10(7-17)13-16-15-12-4-3-11(14(19)20)8-18(12)13/h9-11H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 278.36 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-ylpyrrolidin-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 117147818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).