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

C18H18FN5O2S — CID 3238402

IUPAC2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)NCC1CCCO1
InChIInChI=1S/C18H18FN5O2S/c19-13-4-1-3-12(9-13)18-22-21-15-6-7-17(23-24(15)18)27-11-16(25)20-10-14-5-2-8-26-14/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,20,25)
InChIKeySOMPUSXDNBOIBB-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.32
Rot. Bonds6

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

2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3238402) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3238402
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)NCC1CCCO1
InChIInChI=1S/C18H18FN5O2S/c19-13-4-1-3-12(9-13)18-22-21-15-6-7-17(23-24(15)18)27-11-16(25)20-10-14-5-2-8-26-14/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,20,25)
InChIKeySOMPUSXDNBOIBB-UHFFFAOYSA-N
XLogP2.32
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 3238402) is 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)NCC1CCCO1.
What is the InChIKey of 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is SOMPUSXDNBOIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c19-13-4-1-3-12(9-13)18-22-21-15-6-7-17(23-24(15)18)27-11-16(25)20-10-14-5-2-8-26-14/h1,3-4,6-7,9,14H,2,5,8,10-11H2,(H,20,25).
What are the key properties of 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 387.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3238402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).