3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide

C24H20N6O3 — CID 135813051

About 3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide

3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide (PubChem CID 135813051) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide
• PubChem CID: 135813051
• Molecular Formula: C24H20N6O3
• Molecular Weight: 440.46 g/mol
• Exact Mass: 440.16
• IUPAC Name: 3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cccc(-c3ccc4nnc(-c5ccc[nH]5)n4n3)c2)cc1OC
• InChI: InChI=1S/C24H20N6O3/c1-32-20-10-8-16(14-21(20)33-2)24(31)26-17-6-3-5-15(13-17)18-9-11-22-27-28-23(30(22)29-18)19-7-4-12-25-19/h3-14,25H,1-2H3,(H,26,31)
• InChIKey: GHRUCNZGCLCPBI-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 106.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.46
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide (CID 135813051) is 3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide.

What is the SMILES notation for 3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide?

The canonical SMILES for 3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(-c3ccc4nnc(-c5ccc[nH]5)n4n3)c2)cc1OC.

What is the InChIKey of 3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide?

The InChIKey is GHRUCNZGCLCPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-32-20-10-8-16(14-21(20)33-2)24(31)26-17-6-3-5-15(13-17)18-9-11-22-27-28-23(30(22)29-18)19-7-4-12-25-19/h3-14,25H,1-2H3,(H,26,31).

What are the key properties of 3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide?

3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide has a molecular weight of 440.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[3-[3-(1H-pyrrol-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]phenyl]benzamide is sourced from PubChem (CID 135813051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).