2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

C21H19FN6O2S — CID 154753103

IUPAC2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CC1
InChIInChI=1S/C21H19FN6O2S/c22-16-1-3-17(4-2-16)30-13-20(29)27-10-8-26(9-11-27)19-6-5-18-23-24-21(28(18)25-19)15-7-12-31-14-15/h1-7,12,14H,8-11,13H2
InChIKeyQQUOCULOIGJJIP-UHFFFAOYSA-N
MW438.49 g/mol
LogP2.72
Rot. Bonds5

About 2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone

2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (PubChem CID 154753103) has the molecular formula C21H19FN6O2S and a molecular weight of 438.49 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
PubChem CID154753103
Molecular FormulaC21H19FN6O2S
Molecular Weight438.49 g/mol
Exact Mass438.13
IUPAC Name2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CC1
InChIInChI=1S/C21H19FN6O2S/c22-16-1-3-17(4-2-16)30-13-20(29)27-10-8-26(9-11-27)19-6-5-18-23-24-21(28(18)25-19)15-7-12-31-14-15/h1-7,12,14H,8-11,13H2
InChIKeyQQUOCULOIGJJIP-UHFFFAOYSA-N
XLogP2.72
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone (CID 154753103) is 2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is O=C(COc1ccc(F)cc1)N1CCN(c2ccc3nnc(-c4ccsc4)n3n2)CC1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
The InChIKey is QQUOCULOIGJJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S/c22-16-1-3-17(4-2-16)30-13-20(29)27-10-8-26(9-11-27)19-6-5-18-23-24-21(28(18)25-19)15-7-12-31-14-15/h1-7,12,14H,8-11,13H2.
What are the key properties of 2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone?
2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone has a molecular weight of 438.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-[4-(3-thiophen-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 154753103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).