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

C24H33N5O4 — CID 58045967

IUPAC1-[3-tert-butyl-5-(3-hydroxypropoxymethyl)phenyl]-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(COCCCO)cc(C(C)(C)C)c2)nc2c(C)cc(OCC)nn12
InChIInChI=1S/C24H33N5O4/c1-6-33-21-10-16(2)22-27-28(23(25)29(22)26-21)14-20(31)18-11-17(15-32-9-7-8-30)12-19(13-18)24(3,4)5/h10-13,25,30H,6-9,14-15H2,1-5H3/b25-23+
InChIKeyHVIPJWFJISRGNT-WJTDDFOZSA-N
MW455.56 g/mol
LogP2.80
Rot. Bonds10

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

1-[3-tert-butyl-5-(3-hydroxypropoxymethyl)phenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone (PubChem CID 58045967) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(3-hydroxypropoxymethyl)phenyl]-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-(3-hydroxypropoxymethyl)phenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
PubChem CID58045967
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Name1-[3-tert-butyl-5-(3-hydroxypropoxymethyl)phenyl]-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(COCCCO)cc(C(C)(C)C)c2)nc2c(C)cc(OCC)nn12
InChIInChI=1S/C24H33N5O4/c1-6-33-21-10-16(2)22-27-28(23(25)29(22)26-21)14-20(31)18-11-17(15-32-9-7-8-30)12-19(13-18)24(3,4)5/h10-13,25,30H,6-9,14-15H2,1-5H3/b25-23+
InChIKeyHVIPJWFJISRGNT-WJTDDFOZSA-N
XLogP2.80
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-tert-butyl-5-(3-hydroxypropoxymethyl)phenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-5-(3-hydroxypropoxymethyl)phenyl]-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-(3-hydroxypropoxymethyl)phenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone (CID 58045967) is 1-[3-tert-butyl-5-(3-hydroxypropoxymethyl)phenyl]-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-(3-hydroxypropoxymethyl)phenyl]-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-(3-hydroxypropoxymethyl)phenyl]-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(COCCCO)cc(C(C)(C)C)c2)nc2c(C)cc(OCC)nn12.
What is the InChIKey of 1-[3-tert-butyl-5-(3-hydroxypropoxymethyl)phenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
The InChIKey is HVIPJWFJISRGNT-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-6-33-21-10-16(2)22-27-28(23(25)29(22)26-21)14-20(31)18-11-17(15-32-9-7-8-30)12-19(13-18)24(3,4)5/h10-13,25,30H,6-9,14-15H2,1-5H3/b25-23+.
What are the key properties of 1-[3-tert-butyl-5-(3-hydroxypropoxymethyl)phenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone?
1-[3-tert-butyl-5-(3-hydroxypropoxymethyl)phenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone has a molecular weight of 455.56 g/mol, XLogP of 2.80, 10 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-(3-hydroxypropoxymethyl)phenyl]-2-(6-ethoxy-3-imino-8-methyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone is sourced from PubChem (CID 58045967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).