2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C17H16FN5OS — CID 7531643

IUPAC2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)N1CCCC1
InChIInChI=1S/C17H16FN5OS/c18-13-5-3-12(4-6-13)14-7-8-15-19-20-17(23(15)21-14)25-11-16(24)22-9-1-2-10-22/h3-8H,1-2,9-11H2
InChIKeyCTEYMMYQHHCFFF-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.64
Rot. Bonds4

About 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 7531643) has the molecular formula C17H16FN5OS and a molecular weight of 357.41 g/mol. Its IUPAC name is 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID7531643
Molecular FormulaC17H16FN5OS
Molecular Weight357.41 g/mol
Exact Mass357.11
IUPAC Name2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)N1CCCC1
InChIInChI=1S/C17H16FN5OS/c18-13-5-3-12(4-6-13)14-7-8-15-19-20-17(23(15)21-14)25-11-16(24)22-9-1-2-10-22/h3-8H,1-2,9-11H2
InChIKeyCTEYMMYQHHCFFF-UHFFFAOYSA-N
XLogP2.64
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 7531643) is 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)N1CCCC1.
What is the InChIKey of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is CTEYMMYQHHCFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5OS/c18-13-5-3-12(4-6-13)14-7-8-15-19-20-17(23(15)21-14)25-11-16(24)22-9-1-2-10-22/h3-8H,1-2,9-11H2.
What are the key properties of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 357.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 7531643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).