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

C25H34ClN5O5 — CID 66941633

About 1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-[6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride (PubChem CID 66941633) has the molecular formula C25H34ClN5O5 and a molecular weight of 520.03 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-[6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride
• PubChem CID: 66941633
• Molecular Formula: C25H34ClN5O5
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.22
• IUPAC Name: 1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-[6-(cyclopropylmethoxy)-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(OCC3CC3)nn12
• InChI: InChI=1S/C25H33N5O5.ClH/c1-15-10-21(35-14-16-6-7-16)27-30-23(15)28-29(24(30)26)13-19(32)17-11-18(25(2,3)4)22(33-5)20(12-17)34-9-8-31;/h10-12,16,26,31H,6-9,13-14H2,1-5H3;1H/b26-24+
• InChIKey: SJWXBQRYZUCQGS-DVNIKIMTSA-N
• XLogP: 3.09
• TPSA: 123.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	3.09
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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride (CID 66941633) is 1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-[6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-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(OCC3CC3)nn12.

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

The InChIKey is SJWXBQRYZUCQGS-DVNIKIMTSA-N. The full InChI is InChI=1S/C25H33N5O5.ClH/c1-15-10-21(35-14-16-6-7-16)27-30-23(15)28-29(24(30)26)13-19(32)17-11-18(25(2,3)4)22(33-5)20(12-17)34-9-8-31;/h10-12,16,26,31H,6-9,13-14H2,1-5H3;1H/b26-24+;.

What are the key properties of 1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]-2-[6-(cyclopropylmethoxy)-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-(cyclopropylmethoxy)-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride has a molecular weight of 520.03 g/mol, XLogP of 3.09, 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)-4-methoxyphenyl]-2-[6-(cyclopropylmethoxy)-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride is sourced from PubChem (CID 66941633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).