2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone

C20H25BrN5O4+ — CID 91428636

IUPAC2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone
SMILESCCCCCOc1ccc2n[n+](CC(=O)c3cc(Br)c(OC)c(OC)c3)c(N)n2n1
InChIInChI=1S/C20H24BrN5O4/c1-4-5-6-9-30-18-8-7-17-23-25(20(22)26(17)24-18)12-15(27)13-10-14(21)19(29-3)16(11-13)28-2/h7-8,10-11,22H,4-6,9,12H2,1-3H3/p+1
InChIKeyLJESKXQJBAUNEP-UHFFFAOYSA-O
MW479.36 g/mol
LogP2.83
Rot. Bonds10

About 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone

2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone (PubChem CID 91428636) has the molecular formula C20H25BrN5O4+ and a molecular weight of 479.36 g/mol. Its IUPAC name is 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone
PubChem CID91428636
Molecular FormulaC20H25BrN5O4+
Molecular Weight479.36 g/mol
Exact Mass478.11
IUPAC Name2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone
SMILESCCCCCOc1ccc2n[n+](CC(=O)c3cc(Br)c(OC)c(OC)c3)c(N)n2n1
InChIInChI=1S/C20H24BrN5O4/c1-4-5-6-9-30-18-8-7-17-23-25(20(22)26(17)24-18)12-15(27)13-10-14(21)19(29-3)16(11-13)28-2/h7-8,10-11,22H,4-6,9,12H2,1-3H3/p+1
InChIKeyLJESKXQJBAUNEP-UHFFFAOYSA-O
XLogP2.83
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
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-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone
CID 91259409
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-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
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
CID 19820326
3-bromo-4,5-dimethoxybenzamide
CID 900808
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
1-(3-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464842
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone?
The IUPAC name of 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) is 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone is CCCCCOc1ccc2n[n+](CC(=O)c3cc(Br)c(OC)c(OC)c3)c(N)n2n1.
What is the InChIKey of 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone?
The InChIKey is LJESKXQJBAUNEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24BrN5O4/c1-4-5-6-9-30-18-8-7-17-23-25(20(22)26(17)24-18)12-15(27)13-10-14(21)19(29-3)16(11-13)28-2/h7-8,10-11,22H,4-6,9,12H2,1-3H3/p+1.
What are the key properties of 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone?
2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone has a molecular weight of 479.36 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-bromo-4,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 91428636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).