1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[6-(diethylamino)-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone

C25H36N6O3 — CID 58046067

About 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[6-(diethylamino)-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone

1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[6-(diethylamino)-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone (PubChem CID 58046067) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[6-(diethylamino)-3-imino-7,8-dimethyl-[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-(diethylamino)-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone
• PubChem CID: 58046067
• Molecular Formula: C25H36N6O3
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.28
• IUPAC Name: 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[6-(diethylamino)-3-imino-7,8-dimethyl-[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(C)c(C)c(N(CC)CC)nn12
• InChI: InChI=1S/C25H36N6O3/c1-8-29(9-2)22-16(3)17(4)23-27-30(24(26)31(23)28-22)15-21(33)18-12-19(25(5,6)7)14-20(13-18)34-11-10-32/h12-14,26,32H,8-11,15H2,1-7H3/b26-24+
• InChIKey: STUQUNJCZYYEAS-SHHOIMCASA-N
• XLogP: 3.02
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[6-(diethylamino)-3-imino-7,8-dimethyl-[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-(diethylamino)-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone (CID 58046067) is 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[6-(diethylamino)-3-imino-7,8-dimethyl-[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-(diethylamino)-3-imino-7,8-dimethyl-[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-(diethylamino)-3-imino-7,8-dimethyl-[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(C)c(C)c(N(CC)CC)nn12.

What is the InChIKey of 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[6-(diethylamino)-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone?

The InChIKey is STUQUNJCZYYEAS-SHHOIMCASA-N. The full InChI is InChI=1S/C25H36N6O3/c1-8-29(9-2)22-16(3)17(4)23-27-30(24(26)31(23)28-22)15-21(33)18-12-19(25(5,6)7)14-20(13-18)34-11-10-32/h12-14,26,32H,8-11,15H2,1-7H3/b26-24+.

What are the key properties of 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[6-(diethylamino)-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone?

1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[6-(diethylamino)-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone has a molecular weight of 468.60 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[6-(diethylamino)-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone is sourced from PubChem (CID 58046067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).