4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid

C17H15F3N6O2 — CID 67340981

IUPAC4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C17H15F3N6O2/c18-17(19,20)16-22-21-13-5-6-14(23-26(13)16)25-9-7-24(8-10-25)12-3-1-11(2-4-12)15(27)28/h1-6H,7-10H2,(H,27,28)
InChIKeyBDFQGBRIAYKORQ-UHFFFAOYSA-N
MW392.34 g/mol
LogP2.17
Rot. Bonds3

About 4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid

4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid (PubChem CID 67340981) has the molecular formula C17H15F3N6O2 and a molecular weight of 392.34 g/mol. Its IUPAC name is 4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid
PubChem CID67340981
Molecular FormulaC17H15F3N6O2
Molecular Weight392.34 g/mol
Exact Mass392.12
IUPAC Name4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIInChI=1S/C17H15F3N6O2/c18-17(19,20)16-22-21-13-5-6-14(23-26(13)16)25-9-7-24(8-10-25)12-3-1-11(2-4-12)15(27)28/h1-6H,7-10H2,(H,27,28)
InChIKeyBDFQGBRIAYKORQ-UHFFFAOYSA-N
XLogP2.17
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid (CID 67340981) is 4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1.
What is the InChIKey of 4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid?
The InChIKey is BDFQGBRIAYKORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O2/c18-17(19,20)16-22-21-13-5-6-14(23-26(13)16)25-9-7-24(8-10-25)12-3-1-11(2-4-12)15(27)28/h1-6H,7-10H2,(H,27,28).
What are the key properties of 4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid?
4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid has a molecular weight of 392.34 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 67340981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).