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

C26H28N6O2S — CID 18562817

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

N-[2-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (PubChem CID 18562817) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is N-[2-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• PubChem CID: 18562817
• Molecular Formula: C26H28N6O2S
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.20
• IUPAC Name: N-[2-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide
• SMILES: CCCCc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1
• InChI: InChI=1S/C26H28N6O2S/c1-2-3-7-19-10-12-21(13-11-19)28-24(33)18-35-25-15-14-22-29-30-23(32(22)31-25)16-17-27-26(34)20-8-5-4-6-9-20/h4-6,8-15H,2-3,7,16-18H2,1H3,(H,27,34)(H,28,33)
• InChIKey: DQIXEJHMPPCVLX-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide (CID 18562817) is N-[2-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide.

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

The canonical SMILES for N-[2-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is CCCCc1ccc(NC(=O)CSc2ccc3nnc(CCNC(=O)c4ccccc4)n3n2)cc1.

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

The InChIKey is DQIXEJHMPPCVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-2-3-7-19-10-12-21(13-11-19)28-24(33)18-35-25-15-14-22-29-30-23(32(22)31-25)16-17-27-26(34)20-8-5-4-6-9-20/h4-6,8-15H,2-3,7,16-18H2,1H3,(H,27,34)(H,28,33).

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

N-[2-[6-[2-(4-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide has a molecular weight of 488.62 g/mol, XLogP of 4.17, 11 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-butylanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]ethyl]benzamide is sourced from PubChem (CID 18562817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).