3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid

C12H16N4O2 — CID 116822458

IUPAC3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
SMILESCC(C)Cc1ccc2nnc(CCC(=O)O)n2n1
InChIInChI=1S/C12H16N4O2/c1-8(2)7-9-3-4-10-13-14-11(16(10)15-9)5-6-12(17)18/h3-4,8H,5-7H2,1-2H3,(H,17,18)
InChIKeyXOGHPYCTRJWSPY-UHFFFAOYSA-N
MW248.29 g/mol
LogP1.34
Rot. Bonds5

About 3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid

3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid (PubChem CID 116822458) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
PubChem CID116822458
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
SMILESCC(C)Cc1ccc2nnc(CCC(=O)O)n2n1
InChIInChI=1S/C12H16N4O2/c1-8(2)7-9-3-4-10-13-14-11(16(10)15-9)5-6-12(17)18/h3-4,8H,5-7H2,1-2H3,(H,17,18)
InChIKeyXOGHPYCTRJWSPY-UHFFFAOYSA-N
XLogP1.34
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethanamine
CID 116822321
3-[6-[(2-chlorophenyl)methylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid
CID 20855164
6-(2-methylpropyl)-3-piperidin-4-yl-[1,2,4]triazolo[4,3-b]pyridazine
CID 116822470
tert-butyl N-[(6-ethyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]carbamate
CID 143835042
N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 124855148
2-[6-(methylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]acetic acid
CID 84674904
2-(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)acetic acid
CID 95934378
N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-3-(6-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 124847077
2,3-dimethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid
CID 62875836
6-(2-hydroxy-3-methylbutyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66284043
3-(1-methyl-5-propan-2-ylpyrazol-3-yl)propanoic acid
CID 82606665
acetic acid;(6-methylsulfonyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methanamine;hydrochloride
CID 138987949

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid?
The IUPAC name of 3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid (CID 116822458) is 3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid?
The canonical SMILES for 3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid is CC(C)Cc1ccc2nnc(CCC(=O)O)n2n1.
What is the InChIKey of 3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid?
The InChIKey is XOGHPYCTRJWSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(2)7-9-3-4-10-13-14-11(16(10)15-9)5-6-12(17)18/h3-4,8H,5-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid?
3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid has a molecular weight of 248.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-methylpropyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoic acid is sourced from PubChem (CID 116822458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).