N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide

C23H21BrN6O2S — CID 18562881

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

N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide (PubChem CID 18562881) has the molecular formula C23H21BrN6O2S and a molecular weight of 525.43 g/mol. Its IUPAC name is N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
• PubChem CID: 18562881
• Molecular Formula: C23H21BrN6O2S
• Molecular Weight: 525.43 g/mol
• Exact Mass: 524.06
• IUPAC Name: N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(Br)cc4)nn23)cc1
• InChI: InChI=1S/C23H21BrN6O2S/c1-15-2-4-16(5-3-15)23(32)25-13-12-20-28-27-19-10-11-22(29-30(19)20)33-14-21(31)26-18-8-6-17(24)7-9-18/h2-11H,12-14H2,1H3,(H,25,32)(H,26,31)
• InChIKey: LFEOZEFWVOJRDG-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.43
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide (CID 18562881) is N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide.

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

The canonical SMILES for N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)Nc4ccc(Br)cc4)nn23)cc1.

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

The InChIKey is LFEOZEFWVOJRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN6O2S/c1-15-2-4-16(5-3-15)23(32)25-13-12-20-28-27-19-10-11-22(29-30(19)20)33-14-21(31)26-18-8-6-17(24)7-9-18/h2-11H,12-14H2,1H3,(H,25,32)(H,26,31).

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

N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 525.43 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 18562881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).