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

C20H25ClN5O4+ — CID 91259409

IUPAC2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone
SMILESCCCCCOc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C20H25ClN5O4/c1-4-5-6-9-30-17-7-8-18-25(24-20(22)26(18)23-17)12-15(27)13-10-14(21)19(29-3)16(11-13)28-2/h7-8,10-11H,4-6,9,12H2,1-3H3,(H2,22,24)/q+1
InChIKeyGTHUXAFJSSAKNK-UHFFFAOYSA-N
MW434.90 g/mol
LogP2.72
Rot. Bonds10

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

2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone (PubChem CID 91259409) has the molecular formula C20H25ClN5O4+ and a molecular weight of 434.90 g/mol. Its IUPAC name is 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone
PubChem CID91259409
Molecular FormulaC20H25ClN5O4+
Molecular Weight434.90 g/mol
Exact Mass434.16
IUPAC Name2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone
SMILESCCCCCOc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C20H25ClN5O4/c1-4-5-6-9-30-17-7-8-18-25(24-20(22)26(18)23-17)12-15(27)13-10-14(21)19(29-3)16(11-13)28-2/h7-8,10-11H,4-6,9,12H2,1-3H3,(H2,22,24)/q+1
InChIKeyGTHUXAFJSSAKNK-UHFFFAOYSA-N
XLogP2.72
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.90
LogP ≤ 52.72
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'}

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Related Compounds

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CID 91428636
2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]ethanone
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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-4,5-dicyclopropyl-2-methoxyphenyl)ethanone chloride
CID 87209916
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CID 20992023
3-chloro-4,5-dimethoxy-N-(2-methoxyethoxy)benzamide
CID 79676765
2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
octyl 3,4,5-trimethoxybenzoate
CID 54343365
octadecyl 3,4,5-trimethoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone?
The IUPAC name of 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) is 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone is CCCCCOc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone?
The InChIKey is GTHUXAFJSSAKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN5O4/c1-4-5-6-9-30-17-7-8-18-25(24-20(22)26(18)23-17)12-15(27)13-10-14(21)19(29-3)16(11-13)28-2/h7-8,10-11H,4-6,9,12H2,1-3H3,(H2,22,24)/q+1.
What are the key properties of 2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone?
2-(3-amino-6-pentoxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone has a molecular weight of 434.90 g/mol, XLogP of 2.72, 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-1-ium-1-yl)-1-(3-chloro-4,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 91259409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).