4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid

C23H17N5O2 — CID 59320275

IUPAC4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid
SMILESCc1ccc2nnc(Cc3ccc4ncc(-c5ccc(C(=O)O)cc5)cc4c3)n2n1
InChIInChI=1S/C23H17N5O2/c1-14-2-9-21-25-26-22(28(21)27-14)11-15-3-8-20-18(10-15)12-19(13-24-20)16-4-6-17(7-5-16)23(29)30/h2-10,12-13H,11H2,1H3,(H,29,30)
InChIKeyVUBPBXTXLIFKME-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.94
Rot. Bonds4

About 4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid

4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid (PubChem CID 59320275) has the molecular formula C23H17N5O2 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid
PubChem CID59320275
Molecular FormulaC23H17N5O2
Molecular Weight395.42 g/mol
Exact Mass395.14
IUPAC Name4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid
SMILESCc1ccc2nnc(Cc3ccc4ncc(-c5ccc(C(=O)O)cc5)cc4c3)n2n1
InChIInChI=1S/C23H17N5O2/c1-14-2-9-21-25-26-22(28(21)27-14)11-15-3-8-20-18(10-15)12-19(13-24-20)16-4-6-17(7-5-16)23(29)30/h2-10,12-13H,11H2,1H3,(H,29,30)
InChIKeyVUBPBXTXLIFKME-UHFFFAOYSA-N
XLogP3.94
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid?
The IUPAC name of 4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid (CID 59320275) is 4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid is Cc1ccc2nnc(Cc3ccc4ncc(-c5ccc(C(=O)O)cc5)cc4c3)n2n1.
What is the InChIKey of 4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid?
The InChIKey is VUBPBXTXLIFKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O2/c1-14-2-9-21-25-26-22(28(21)27-14)11-15-3-8-20-18(10-15)12-19(13-24-20)16-4-6-17(7-5-16)23(29)30/h2-10,12-13H,11H2,1H3,(H,29,30).
What are the key properties of 4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid?
4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid has a molecular weight of 395.42 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]quinolin-3-yl]benzoic acid is sourced from PubChem (CID 59320275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).