7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

C20H17N7O — CID 66659827

About 7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine

7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 66659827) has the molecular formula C20H17N7O and a molecular weight of 371.40 g/mol. Its IUPAC name is 7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 66659827
• Molecular Formula: C20H17N7O
• Molecular Weight: 371.40 g/mol
• Exact Mass: 371.15
• IUPAC Name: 7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: Cc1c(C2=CC=C2)c(OCc2ncn(C)n2)nn2c(-c3ccccc3)nnc12
• InChI: InChI=1S/C20H17N7O/c1-13-17(14-9-6-10-14)20(28-11-16-21-12-26(2)24-16)25-27-18(13)22-23-19(27)15-7-4-3-5-8-15/h3-10,12H,11H2,1-2H3
• InChIKey: AYEGDEIEBNCPKK-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 83.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.40
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine (CID 66659827) is 7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is Cc1c(C2=CC=C2)c(OCc2ncn(C)n2)nn2c(-c3ccccc3)nnc12.

What is the InChIKey of 7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is AYEGDEIEBNCPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O/c1-13-17(14-9-6-10-14)20(28-11-16-21-12-26(2)24-16)25-27-18(13)22-23-19(27)15-7-4-3-5-8-15/h3-10,12H,11H2,1-2H3.

What are the key properties of 7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine?

7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 371.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclobutadienyl)-8-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 66659827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).