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

C20H14N6O — CID 121036320

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

3-cyano-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (PubChem CID 121036320) has the molecular formula C20H14N6O and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-cyano-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-cyano-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
• PubChem CID: 121036320
• Molecular Formula: C20H14N6O
• Molecular Weight: 354.37 g/mol
• Exact Mass: 354.12
• IUPAC Name: 3-cyano-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
• SMILES: Cc1nnc2ccc(-c3cccc(NC(=O)c4cccc(C#N)c4)c3)nn12
• InChI: InChI=1S/C20H14N6O/c1-13-23-24-19-9-8-18(25-26(13)19)15-5-3-7-17(11-15)22-20(27)16-6-2-4-14(10-16)12-21/h2-11H,1H3,(H,22,27)
• InChIKey: OOUQUBIMOADUEJ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 95.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.37
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-cyano-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide (CID 121036320) is 3-cyano-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide.

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

The canonical SMILES for 3-cyano-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is Cc1nnc2ccc(-c3cccc(NC(=O)c4cccc(C#N)c4)c3)nn12.

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

The InChIKey is OOUQUBIMOADUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O/c1-13-23-24-19-9-8-18(25-26(13)19)15-5-3-7-17(11-15)22-20(27)16-6-2-4-14(10-16)12-21/h2-11H,1H3,(H,22,27).

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

3-cyano-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide has a molecular weight of 354.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide is sourced from PubChem (CID 121036320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).