2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C17H13FN6O2S — CID 7217513

IUPAC2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc3ccc(-c4ccc(F)cc4)nn23)no1
InChIInChI=1S/C17H13FN6O2S/c1-10-8-14(23-26-10)19-16(25)9-27-17-21-20-15-7-6-13(22-24(15)17)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,19,23,25)
InChIKeyWTJJSJARJBZUJL-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.96
Rot. Bonds5

About 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 7217513) has the molecular formula C17H13FN6O2S and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID7217513
Molecular FormulaC17H13FN6O2S
Molecular Weight384.40 g/mol
Exact Mass384.08
IUPAC Name2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CSc2nnc3ccc(-c4ccc(F)cc4)nn23)no1
InChIInChI=1S/C17H13FN6O2S/c1-10-8-14(23-26-10)19-16(25)9-27-17-21-20-15-7-6-13(22-24(15)17)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,19,23,25)
InChIKeyWTJJSJARJBZUJL-UHFFFAOYSA-N
XLogP2.96
TPSA98.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 7217513) is 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CSc2nnc3ccc(-c4ccc(F)cc4)nn23)no1.
What is the InChIKey of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is WTJJSJARJBZUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O2S/c1-10-8-14(23-26-10)19-16(25)9-27-17-21-20-15-7-6-13(22-24(15)17)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H,19,23,25).
What are the key properties of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 384.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 7217513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).