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

C17H13FN6OS2 — CID 7118068

IUPAC2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2ccc3nnc(-c4cccc(F)c4)n3n2)n1
InChIInChI=1S/C17H13FN6OS2/c1-10-8-27-17(19-10)20-14(25)9-26-15-6-5-13-21-22-16(24(13)23-15)11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,19,20,25)
InChIKeyYGQMNYGOBIBVKE-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.43
Rot. Bonds5

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

2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (PubChem CID 7118068) has the molecular formula C17H13FN6OS2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID7118068
Molecular FormulaC17H13FN6OS2
Molecular Weight400.46 g/mol
Exact Mass400.06
IUPAC Name2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1csc(NC(=O)CSc2ccc3nnc(-c4cccc(F)c4)n3n2)n1
InChIInChI=1S/C17H13FN6OS2/c1-10-8-27-17(19-10)20-14(25)9-26-15-6-5-13-21-22-16(24(13)23-15)11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,19,20,25)
InChIKeyYGQMNYGOBIBVKE-UHFFFAOYSA-N
XLogP3.43
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide (CID 7118068) is 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is Cc1csc(NC(=O)CSc2ccc3nnc(-c4cccc(F)c4)n3n2)n1.
What is the InChIKey of 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is YGQMNYGOBIBVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6OS2/c1-10-8-27-17(19-10)20-14(25)9-26-15-6-5-13-21-22-16(24(13)23-15)11-3-2-4-12(18)7-11/h2-8H,9H2,1H3,(H,19,20,25).
What are the key properties of 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide?
2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 400.46 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 7118068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).