3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid

C21H22N6O3 — CID 70929702

About 3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid

3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid (PubChem CID 70929702) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid
• PubChem CID: 70929702
• Molecular Formula: C21H22N6O3
• Molecular Weight: 406.45 g/mol
• Exact Mass: 406.18
• IUPAC Name: 3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid
• SMILES: O=C(O)c1cccc(N2CCN(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)c1
• InChI: InChI=1S/C21H22N6O3/c28-19(14-7-8-14)23-21-22-17-5-2-6-18(27(17)24-21)26-11-9-25(10-12-26)16-4-1-3-15(13-16)20(29)30/h1-6,13-14H,7-12H2,(H,29,30)(H,23,24,28)
• InChIKey: CAMVMLLLAQNDRE-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 103.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.45
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid?

The IUPAC name of 3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid (CID 70929702) is 3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid.

What is the SMILES notation for 3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid?

The canonical SMILES for 3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid is O=C(O)c1cccc(N2CCN(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)c1.

What is the InChIKey of 3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid?

The InChIKey is CAMVMLLLAQNDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c28-19(14-7-8-14)23-21-22-17-5-2-6-18(27(17)24-21)26-11-9-25(10-12-26)16-4-1-3-15(13-16)20(29)30/h1-6,13-14H,7-12H2,(H,29,30)(H,23,24,28).

What are the key properties of 3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid?

3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid has a molecular weight of 406.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 70929702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).