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

C25H35N5O5 — CID 58045787

IUPAC1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2cc(OCCCCO)c(OC)c(C(C)(C)C)c2)nc2c(C)cc(OCC)nn12
InChIInChI=1S/C25H35N5O5/c1-7-34-21-12-16(2)23-28-29(24(26)30(23)27-21)15-19(32)17-13-18(25(3,4)5)22(33-6)20(14-17)35-11-9-8-10-31/h12-14,26,31H,7-11,15H2,1-6H3/b26-24+
InChIKeyUDMAZYJJQLQHAR-SHHOIMCASA-N
MW485.59 g/mol
LogP3.06
Rot. Bonds11

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

1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone (PubChem CID 58045787) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone.

Molecular Properties

Compound Name1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
PubChem CID58045787
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Name1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
SMILES[H]/N=c1\n(CC(=O)c2cc(OCCCCO)c(OC)c(C(C)(C)C)c2)nc2c(C)cc(OCC)nn12
InChIInChI=1S/C25H35N5O5/c1-7-34-21-12-16(2)23-28-29(24(26)30(23)27-21)15-19(32)17-13-18(25(3,4)5)22(33-6)20(14-17)35-11-9-8-10-31/h12-14,26,31H,7-11,15H2,1-6H3/b26-24+
InChIKeyUDMAZYJJQLQHAR-SHHOIMCASA-N
XLogP3.06
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
The IUPAC name of 1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone (CID 58045787) is 1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone.
What is the SMILES notation for 1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
The canonical SMILES for 1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone is [H]/N=c1\n(CC(=O)c2cc(OCCCCO)c(OC)c(C(C)(C)C)c2)nc2c(C)cc(OCC)nn12.
What is the InChIKey of 1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
The InChIKey is UDMAZYJJQLQHAR-SHHOIMCASA-N. The full InChI is InChI=1S/C25H35N5O5/c1-7-34-21-12-16(2)23-28-29(24(26)30(23)27-21)15-19(32)17-13-18(25(3,4)5)22(33-6)20(14-17)35-11-9-8-10-31/h12-14,26,31H,7-11,15H2,1-6H3/b26-24+.
What are the key properties of 1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
1-[3-tert-butyl-5-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone has a molecular weight of 485.59 g/mol, XLogP of 3.06, 11 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-(4-hydroxybutoxy)-4-methoxyphenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone is sourced from PubChem (CID 58045787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).