5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol

C11H14F3N5O — CID 107302564

IUPAC5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol
SMILESOCCCCCNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C11H14F3N5O/c12-11(13,14)10-17-16-9-5-4-8(18-19(9)10)15-6-2-1-3-7-20/h4-5,20H,1-3,6-7H2,(H,15,18)
InChIKeyVOVOTUJLKSBOOM-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.72
Rot. Bonds6

About 5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol

5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol (PubChem CID 107302564) has the molecular formula C11H14F3N5O and a molecular weight of 289.26 g/mol. Its IUPAC name is 5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol
PubChem CID107302564
Molecular FormulaC11H14F3N5O
Molecular Weight289.26 g/mol
Exact Mass289.12
IUPAC Name5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol
SMILESOCCCCCNc1ccc2nnc(C(F)(F)F)n2n1
InChIInChI=1S/C11H14F3N5O/c12-11(13,14)10-17-16-9-5-4-8(18-19(9)10)15-6-2-1-3-7-20/h4-5,20H,1-3,6-7H2,(H,15,18)
InChIKeyVOVOTUJLKSBOOM-UHFFFAOYSA-N
XLogP1.72
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol?
The IUPAC name of 5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol (CID 107302564) is 5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol.
What is the SMILES notation for 5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol?
The canonical SMILES for 5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol is OCCCCCNc1ccc2nnc(C(F)(F)F)n2n1.
What is the InChIKey of 5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol?
The InChIKey is VOVOTUJLKSBOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5O/c12-11(13,14)10-17-16-9-5-4-8(18-19(9)10)15-6-2-1-3-7-20/h4-5,20H,1-3,6-7H2,(H,15,18).
What are the key properties of 5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol?
5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol has a molecular weight of 289.26 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]pentan-1-ol is sourced from PubChem (CID 107302564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).