1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride

C23H32ClN5O5 — CID 66941588

About 1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride

1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride (PubChem CID 66941588) has the molecular formula C23H32ClN5O5 and a molecular weight of 493.99 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride
• PubChem CID: 66941588
• Molecular Formula: C23H32ClN5O5
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.21
• IUPAC Name: 1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride
• SMILES: Cl.[H]/N=c1\n(CC(=O)c2cc(OCCO)c(OC)c(C(C)(C)C)c2)nc2c(C)cc(OCC)nn12
• InChI: InChI=1S/C23H31N5O5.ClH/c1-7-32-19-10-14(2)21-26-27(22(24)28(21)25-19)13-17(30)15-11-16(23(3,4)5)20(31-6)18(12-15)33-9-8-29;/h10-12,24,29H,7-9,13H2,1-6H3;1H/b24-22+
• InChIKey: WRZCKCLZMDSNKZ-HDPAMLMOSA-N
• XLogP: 2.70
• TPSA: 123.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	2.70
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)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride?

The IUPAC name of 1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride (CID 66941588) is 1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride.

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

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

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

The InChIKey is WRZCKCLZMDSNKZ-HDPAMLMOSA-N. The full InChI is InChI=1S/C23H31N5O5.ClH/c1-7-32-19-10-14(2)21-26-27(22(24)28(21)25-19)13-17(30)15-11-16(23(3,4)5)20(31-6)18(12-15)33-9-8-29;/h10-12,24,29H,7-9,13H2,1-6H3;1H/b24-22+;.

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

1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride has a molecular weight of 493.99 g/mol, XLogP of 2.70, 9 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)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;hydrochloride is sourced from PubChem (CID 66941588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).