3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid

C12H14N4O2 — CID 117257439

About 3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid

3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid (PubChem CID 117257439) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
• PubChem CID: 117257439
• Molecular Formula: C12H14N4O2
• Molecular Weight: 246.27 g/mol
• Exact Mass: 246.11
• IUPAC Name: 3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
• SMILES: O=C(O)c1cccn2c(CNC3CCC3)nnc12
• InChI: InChI=1S/C12H14N4O2/c17-12(18)9-5-2-6-16-10(14-15-11(9)16)7-13-8-3-1-4-8/h2,5-6,8,13H,1,3-4,7H2,(H,17,18)
• InChIKey: DAUOKVSQTMXNEG-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 79.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	246.27
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?

The IUPAC name of 3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid (CID 117257439) is 3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid.

What is the SMILES notation for 3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?

The canonical SMILES for 3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid is O=C(O)c1cccn2c(CNC3CCC3)nnc12.

What is the InChIKey of 3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?

The InChIKey is DAUOKVSQTMXNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-12(18)9-5-2-6-16-10(14-15-11(9)16)7-13-8-3-1-4-8/h2,5-6,8,13H,1,3-4,7H2,(H,17,18).

What are the key properties of 3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid?

3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(cyclobutylamino)methyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 117257439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).