2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid

C13H15F3N6O2 — CID 67341490

IUPAC2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid
SMILESCC1CN(c2ccc3nnc(C(F)(F)F)n3n2)C(C)CN1C(=O)O
InChIInChI=1S/C13H15F3N6O2/c1-7-6-21(12(23)24)8(2)5-20(7)10-4-3-9-17-18-11(13(14,15)16)22(9)19-10/h3-4,7-8H,5-6H2,1-2H3,(H,23,24)
InChIKeyOELDPVICBAWURU-UHFFFAOYSA-N
MW344.30 g/mol
LogP1.72
Rot. Bonds1

About 2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid

2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid (PubChem CID 67341490) has the molecular formula C13H15F3N6O2 and a molecular weight of 344.30 g/mol. Its IUPAC name is 2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid
PubChem CID67341490
Molecular FormulaC13H15F3N6O2
Molecular Weight344.30 g/mol
Exact Mass344.12
IUPAC Name2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid
SMILESCC1CN(c2ccc3nnc(C(F)(F)F)n3n2)C(C)CN1C(=O)O
InChIInChI=1S/C13H15F3N6O2/c1-7-6-21(12(23)24)8(2)5-20(7)10-4-3-9-17-18-11(13(14,15)16)22(9)19-10/h3-4,7-8H,5-6H2,1-2H3,(H,23,24)
InChIKeyOELDPVICBAWURU-UHFFFAOYSA-N
XLogP1.72
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid (CID 67341490) is 2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid is CC1CN(c2ccc3nnc(C(F)(F)F)n3n2)C(C)CN1C(=O)O.
What is the InChIKey of 2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid?
The InChIKey is OELDPVICBAWURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O2/c1-7-6-21(12(23)24)8(2)5-20(7)10-4-3-9-17-18-11(13(14,15)16)22(9)19-10/h3-4,7-8H,5-6H2,1-2H3,(H,23,24).
What are the key properties of 2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid?
2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid has a molecular weight of 344.30 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67341490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).