2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol

C17H20FN5O — CID 133428600

IUPAC2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol
SMILESCCC(CC)(CO)Nc1ccc2nnc(-c3ccccc3F)n2n1
InChIInChI=1S/C17H20FN5O/c1-3-17(4-2,11-24)19-14-9-10-15-20-21-16(23(15)22-14)12-7-5-6-8-13(12)18/h5-10,24H,3-4,11H2,1-2H3,(H,19,22)
InChIKeyUNGGSXFZEPJOCK-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.89
Rot. Bonds6

About 2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol

2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol (PubChem CID 133428600) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol
PubChem CID133428600
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol
SMILESCCC(CC)(CO)Nc1ccc2nnc(-c3ccccc3F)n2n1
InChIInChI=1S/C17H20FN5O/c1-3-17(4-2,11-24)19-14-9-10-15-20-21-16(23(15)22-14)12-7-5-6-8-13(12)18/h5-10,24H,3-4,11H2,1-2H3,(H,19,22)
InChIKeyUNGGSXFZEPJOCK-UHFFFAOYSA-N
XLogP2.89
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol (CID 133428600) is 2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol is CCC(CC)(CO)Nc1ccc2nnc(-c3ccccc3F)n2n1.
What is the InChIKey of 2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol?
The InChIKey is UNGGSXFZEPJOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-3-17(4-2,11-24)19-14-9-10-15-20-21-16(23(15)22-14)12-7-5-6-8-13(12)18/h5-10,24H,3-4,11H2,1-2H3,(H,19,22).
What are the key properties of 2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol?
2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol has a molecular weight of 329.38 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol is sourced from PubChem (CID 133428600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).