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

C20H16FN5OS — CID 121036347

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

2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide (PubChem CID 121036347) has the molecular formula C20H16FN5OS and a molecular weight of 393.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
• PubChem CID: 121036347
• Molecular Formula: C20H16FN5OS
• Molecular Weight: 393.45 g/mol
• Exact Mass: 393.11
• IUPAC Name: 2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
• SMILES: Cc1nnc2ccc(-c3cccc(NC(=O)CSc4ccc(F)cc4)c3)nn12
• InChI: InChI=1S/C20H16FN5OS/c1-13-23-24-19-10-9-18(25-26(13)19)14-3-2-4-16(11-14)22-20(27)12-28-17-7-5-15(21)6-8-17/h2-11H,12H2,1H3,(H,22,27)
• InChIKey: CUNJMURKLSIHRL-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.45
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?

The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide (CID 121036347) is 2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?

The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide is Cc1nnc2ccc(-c3cccc(NC(=O)CSc4ccc(F)cc4)c3)nn12.

What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?

The InChIKey is CUNJMURKLSIHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS/c1-13-23-24-19-10-9-18(25-26(13)19)14-3-2-4-16(11-14)22-20(27)12-28-17-7-5-15(21)6-8-17/h2-11H,12H2,1H3,(H,22,27).

What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide?

2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide has a molecular weight of 393.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)sulfanyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide is sourced from PubChem (CID 121036347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).