7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine

C19H19N7O — CID 54017617

About 7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine

7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 54017617) has the molecular formula C19H19N7O and a molecular weight of 361.41 g/mol. Its IUPAC name is 7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 54017617
• Molecular Formula: C19H19N7O
• Molecular Weight: 361.41 g/mol
• Exact Mass: 361.17
• IUPAC Name: 7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: c1ccc(-c2nnc3cc(C4CCCC4)c(OCc4ncn[nH]4)nn23)cc1
• InChI: InChI=1S/C19H19N7O/c1-2-8-14(9-3-1)18-24-23-17-10-15(13-6-4-5-7-13)19(25-26(17)18)27-11-16-20-12-21-22-16/h1-3,8-10,12-13H,4-7,11H2,(H,20,21,22)
• InChIKey: KWRCOLOBBLMFAP-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.41
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine (CID 54017617) is 7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine is c1ccc(-c2nnc3cc(C4CCCC4)c(OCc4ncn[nH]4)nn23)cc1.

What is the InChIKey of 7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is KWRCOLOBBLMFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O/c1-2-8-14(9-3-1)18-24-23-17-10-15(13-6-4-5-7-13)19(25-26(17)18)27-11-16-20-12-21-22-16/h1-3,8-10,12-13H,4-7,11H2,(H,20,21,22).

What are the key properties of 7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine?

7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 361.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclopentyl-3-phenyl-6-(1H-1,2,4-triazol-5-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 54017617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).