1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone

C24H33N5O5 — CID 58045816

About 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone

1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone (PubChem CID 58045816) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
• PubChem CID: 58045816
• Molecular Formula: C24H33N5O5
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.25
• IUPAC Name: 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
• SMILES: [H]/N=c1\n(CC(=O)c2cc(OCCO)cc(C(C)(C)C)c2)nc2c(OC(C)C)cc(OCC)nn12
• InChI: InChI=1S/C24H33N5O5/c1-7-32-21-13-20(34-15(2)3)22-27-28(23(25)29(22)26-21)14-19(31)16-10-17(24(4,5)6)12-18(11-16)33-9-8-30/h10-13,15,25,30H,7-9,14H2,1-6H3/b25-23+
• InChIKey: WOVQBPGNYAFUDJ-WJTDDFOZSA-N
• XLogP: 2.75
• TPSA: 123.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?

The IUPAC name of 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone (CID 58045816) is 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone.

What is the SMILES notation for 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?

The canonical SMILES for 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone is [H]/N=c1\n(CC(=O)c2cc(OCCO)cc(C(C)(C)C)c2)nc2c(OC(C)C)cc(OCC)nn12.

What is the InChIKey of 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?

The InChIKey is WOVQBPGNYAFUDJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-7-32-21-13-20(34-15(2)3)22-27-28(23(25)29(22)26-21)14-19(31)16-10-17(24(4,5)6)12-18(11-16)33-9-8-30/h10-13,15,25,30H,7-9,14H2,1-6H3/b25-23+.

What are the key properties of 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?

1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone has a molecular weight of 471.56 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone is sourced from PubChem (CID 58045816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).