2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid

C16H16N4O2 — CID 19104906

IUPAC2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid
SMILESCCCc1cc(-c2ccccc2)nn2c(CC(=O)O)nnc12
InChIInChI=1S/C16H16N4O2/c1-2-6-12-9-13(11-7-4-3-5-8-11)19-20-14(10-15(21)22)17-18-16(12)20/h3-5,7-9H,2,6,10H2,1H3,(H,21,22)
InChIKeyKHOWWQQBHKJUHL-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.37
Rot. Bonds5

About 2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid

2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid (PubChem CID 19104906) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid
PubChem CID19104906
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid
SMILESCCCc1cc(-c2ccccc2)nn2c(CC(=O)O)nnc12
InChIInChI=1S/C16H16N4O2/c1-2-6-12-9-13(11-7-4-3-5-8-11)19-20-14(10-15(21)22)17-18-16(12)20/h3-5,7-9H,2,6,10H2,1H3,(H,21,22)
InChIKeyKHOWWQQBHKJUHL-UHFFFAOYSA-N
XLogP2.37
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid?
The IUPAC name of 2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid (CID 19104906) is 2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid.
What is the SMILES notation for 2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid?
The canonical SMILES for 2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid is CCCc1cc(-c2ccccc2)nn2c(CC(=O)O)nnc12.
What is the InChIKey of 2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid?
The InChIKey is KHOWWQQBHKJUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-2-6-12-9-13(11-7-4-3-5-8-11)19-20-14(10-15(21)22)17-18-16(12)20/h3-5,7-9H,2,6,10H2,1H3,(H,21,22).
What are the key properties of 2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid?
2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid has a molecular weight of 296.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-phenyl-8-propyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid is sourced from PubChem (CID 19104906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).