4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

C23H21FN6O2S — CID 16819641

About 4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide

4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 16819641) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• PubChem CID: 16819641
• Molecular Formula: C23H21FN6O2S
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.14
• IUPAC Name: 4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• SMILES: Cc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1
• InChI: InChI=1S/C23H21FN6O2S/c1-15-2-8-18(9-3-15)26-21(31)14-33-22-11-10-19-27-28-20(30(19)29-22)12-13-25-23(32)16-4-6-17(24)7-5-16/h2-11H,12-14H2,1H3,(H,25,32)(H,26,31)
• InChIKey: TZKKNMKTQLVPNM-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

The IUPAC name of 4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 16819641) is 4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

What is the SMILES notation for 4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

The canonical SMILES for 4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is Cc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccc(F)cc4)n3n2)cc1.

What is the InChIKey of 4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

The InChIKey is TZKKNMKTQLVPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c1-15-2-8-18(9-3-15)26-21(31)14-33-22-11-10-19-27-28-20(30(19)29-22)12-13-25-23(32)16-4-6-17(24)7-5-16/h2-11H,12-14H2,1H3,(H,25,32)(H,26,31).

What are the key properties of 4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide?

4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 464.53 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[2-[6-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 16819641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).