2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid

C23H16ClN5O2 — CID 67125256

About 2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid

2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid (PubChem CID 67125256) has the molecular formula C23H16ClN5O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid
• PubChem CID: 67125256
• Molecular Formula: C23H16ClN5O2
• Molecular Weight: 429.87 g/mol
• Exact Mass: 429.10
• IUPAC Name: 2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid
• SMILES: Cc1c(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)ccc(C(=O)O)c1Cl
• InChI: InChI=1S/C23H16ClN5O2/c1-13-17(5-6-18(21(13)24)22(30)31)20-12-27-23-26-11-16(29(23)28-20)10-14-4-7-19-15(9-14)3-2-8-25-19/h2-9,11-12H,10H2,1H3,(H,30,31)
• InChIKey: SSCLTRCFXGZKSU-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.87
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid?

The IUPAC name of 2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid (CID 67125256) is 2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid.

What is the SMILES notation for 2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid?

The canonical SMILES for 2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid is Cc1c(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)ccc(C(=O)O)c1Cl.

What is the InChIKey of 2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid?

The InChIKey is SSCLTRCFXGZKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN5O2/c1-13-17(5-6-18(21(13)24)22(30)31)20-12-27-23-26-11-16(29(23)28-20)10-14-4-7-19-15(9-14)3-2-8-25-19/h2-9,11-12H,10H2,1H3,(H,30,31).

What are the key properties of 2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid?

2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid has a molecular weight of 429.87 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-methyl-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoic acid is sourced from PubChem (CID 67125256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).