2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone

C27H40N5O4+ — CID 123454496

IUPAC2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone
SMILESCCCCCOc1cc(C)c2n[n+](CC(=O)c3cc(OCCCCO)cc(C(C)(C)C)c3)c(N)n2n1
InChIInChI=1S/C27H39N5O4/c1-6-7-9-13-36-24-14-19(2)25-30-31(26(28)32(25)29-24)18-23(34)20-15-21(27(3,4)5)17-22(16-20)35-12-10-8-11-33/h14-17,28,33H,6-13,18H2,1-5H3/p+1
InChIKeyLQKWEYIOVGISRX-UHFFFAOYSA-O
MW498.65 g/mol
LogP3.81
Rot. Bonds13

About 2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone

2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone (PubChem CID 123454496) has the molecular formula C27H40N5O4+ and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone
PubChem CID123454496
Molecular FormulaC27H40N5O4+
Molecular Weight498.65 g/mol
Exact Mass498.31
IUPAC Name2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone
SMILESCCCCCOc1cc(C)c2n[n+](CC(=O)c3cc(OCCCCO)cc(C(C)(C)C)c3)c(N)n2n1
InChIInChI=1S/C27H39N5O4/c1-6-7-9-13-36-24-14-19(2)25-30-31(26(28)32(25)29-24)18-23(34)20-15-21(27(3,4)5)17-22(16-20)35-12-10-8-11-33/h14-17,28,33H,6-13,18H2,1-5H3/p+1
InChIKeyLQKWEYIOVGISRX-UHFFFAOYSA-O
XLogP3.81
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone with MolForge

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Related Compounds

2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(3-hydroxypropoxy)phenyl]ethanone
CID 123705842
2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-5-(2-methoxyethoxy)phenyl]ethanone chloride
CID 87209888
2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone
CID 91094001
2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone
CID 91428636
2-(3-amino-6-ethoxy-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazin-2-ium-2-yl)-1-[3-tert-butyl-5-(2-hydroxyethoxy)-4-methoxyphenyl]ethanone
CID 123337731
2-(3-amino-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone chloride
CID 87209939
1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-[3-imino-8-methyl-6-[(3-methyloxetan-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride
CID 167712503
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
1-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-(6-ethoxy-3-imino-8-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
CID 58045816
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
1-(3-tert-butyl-5-propoxyphenyl)-2-(6-ethoxy-3-imino-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone;methane
CID 161286266
2-[2-[3-tert-butyl-5-(2-hydroxyethoxy)phenyl]-2-oxoethyl]-3-imino-N,N,8-trimethyl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide;hydrochloride
CID 66941578

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone?
The IUPAC name of 2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone (CID 123454496) is 2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone.
What is the SMILES notation for 2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone?
The canonical SMILES for 2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone is CCCCCOc1cc(C)c2n[n+](CC(=O)c3cc(OCCCCO)cc(C(C)(C)C)c3)c(N)n2n1.
What is the InChIKey of 2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone?
The InChIKey is LQKWEYIOVGISRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H39N5O4/c1-6-7-9-13-36-24-14-19(2)25-30-31(26(28)32(25)29-24)18-23(34)20-15-21(27(3,4)5)17-22(16-20)35-12-10-8-11-33/h14-17,28,33H,6-13,18H2,1-5H3/p+1.
What are the key properties of 2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone?
2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone has a molecular weight of 498.65 g/mol, XLogP of 3.81, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-8-methyl-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-tert-butyl-5-(4-hydroxybutoxy)phenyl]ethanone is sourced from PubChem (CID 123454496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).