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

C18H18FN5OS — CID 7531645

IUPAC2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)N1CCCCC1
InChIInChI=1S/C18H18FN5OS/c19-14-6-4-13(5-7-14)15-8-9-16-20-21-18(24(16)22-15)26-12-17(25)23-10-2-1-3-11-23/h4-9H,1-3,10-12H2
InChIKeyUCCUALNXXDPDNF-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.04
Rot. Bonds4

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

2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 7531645) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone
PubChem CID7531645
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone
SMILESO=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)N1CCCCC1
InChIInChI=1S/C18H18FN5OS/c19-14-6-4-13(5-7-14)15-8-9-16-20-21-18(24(16)22-15)26-12-17(25)23-10-2-1-3-11-23/h4-9H,1-3,10-12H2
InChIKeyUCCUALNXXDPDNF-UHFFFAOYSA-N
XLogP3.04
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.04
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-piperidin-1-ylethanone?
The IUPAC name of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone (CID 7531645) is 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone is O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)N1CCCCC1.
What is the InChIKey of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is UCCUALNXXDPDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5OS/c19-14-6-4-13(5-7-14)15-8-9-16-20-21-18(24(16)22-15)26-12-17(25)23-10-2-1-3-11-23/h4-9H,1-3,10-12H2.
What are the key properties of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone?
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 371.44 g/mol, XLogP of 3.04, 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-piperidin-1-ylethanone is sourced from PubChem (CID 7531645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).