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

C13H18N4O2 — CID 62873848

IUPAC2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid
SMILESCCC(CC)(Cc1nnc2ccc(C)nn12)C(=O)O
InChIInChI=1S/C13H18N4O2/c1-4-13(5-2,12(18)19)8-11-15-14-10-7-6-9(3)16-17(10)11/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyCVYIHCYAPPKAEG-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.87
Rot. Bonds5

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

2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid (PubChem CID 62873848) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid
PubChem CID62873848
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid
SMILESCCC(CC)(Cc1nnc2ccc(C)nn12)C(=O)O
InChIInChI=1S/C13H18N4O2/c1-4-13(5-2,12(18)19)8-11-15-14-10-7-6-9(3)16-17(10)11/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyCVYIHCYAPPKAEG-UHFFFAOYSA-N
XLogP1.87
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid (CID 62873848) is 2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid is CCC(CC)(Cc1nnc2ccc(C)nn12)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid?
The InChIKey is CVYIHCYAPPKAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-4-13(5-2,12(18)19)8-11-15-14-10-7-6-9(3)16-17(10)11/h6-7H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid?
2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]butanoic acid is sourced from PubChem (CID 62873848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).