3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid

C21H18N4O3S — CID 46304029

About 3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid

3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid (PubChem CID 46304029) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid
• PubChem CID: 46304029
• Molecular Formula: C21H18N4O3S
• Molecular Weight: 406.47 g/mol
• Exact Mass: 406.11
• IUPAC Name: 3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid
• SMILES: Cc1cc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2c2c(C)cccc12
• InChI: InChI=1S/C21H18N4O3S/c1-12-5-3-8-16-13(2)9-17-23-24-21(25(17)19(12)16)29-11-18(26)22-15-7-4-6-14(10-15)20(27)28/h3-10H,11H2,1-2H3,(H,22,26)(H,27,28)
• InChIKey: BLFLYRHLZZVFPA-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 96.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.47
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid?

The IUPAC name of 3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid (CID 46304029) is 3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid?

The canonical SMILES for 3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid is Cc1cc2nnc(SCC(=O)Nc3cccc(C(=O)O)c3)n2c2c(C)cccc12.

What is the InChIKey of 3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid?

The InChIKey is BLFLYRHLZZVFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-12-5-3-8-16-13(2)9-17-23-24-21(25(17)19(12)16)29-11-18(26)22-15-7-4-6-14(10-15)20(27)28/h3-10H,11H2,1-2H3,(H,22,26)(H,27,28).

What are the key properties of 3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid?

3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 406.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 46304029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).