N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide

C21H18N6O2 — CID 121036304

About N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide

N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide (PubChem CID 121036304) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide
• PubChem CID: 121036304
• Molecular Formula: C21H18N6O2
• Molecular Weight: 386.42 g/mol
• Exact Mass: 386.15
• IUPAC Name: N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide
• SMILES: Cc1nnc2ccc(-c3cccc(NC(=O)CNC(=O)c4ccccc4)c3)nn12
• InChI: InChI=1S/C21H18N6O2/c1-14-24-25-19-11-10-18(26-27(14)19)16-8-5-9-17(12-16)23-20(28)13-22-21(29)15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,22,29)(H,23,28)
• InChIKey: ZCHQUDGWHZPTDB-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 101.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.42
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide (CID 121036304) is N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide.

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

The canonical SMILES for N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide is Cc1nnc2ccc(-c3cccc(NC(=O)CNC(=O)c4ccccc4)c3)nn12.

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

The InChIKey is ZCHQUDGWHZPTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-14-24-25-19-11-10-18(26-27(14)19)16-8-5-9-17(12-16)23-20(28)13-22-21(29)15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,22,29)(H,23,28).

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

N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide has a molecular weight of 386.42 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]-2-oxoethyl]benzamide is sourced from PubChem (CID 121036304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).