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

C26H38ClN5O3 — CID 87209939

IUPAC2-(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
SMILESCCCOCc1cc(C(=O)C[n+]2nc(N)n3nc(OC(CC)CC)ccc32)cc(C(C)(C)C)c1.[Cl-]
InChIInChI=1S/C26H38N5O3.ClH/c1-7-12-33-17-18-13-19(15-20(14-18)26(4,5)6)22(32)16-30-24-11-10-23(34-21(8-2)9-3)28-31(24)25(27)29-30;/h10-11,13-15,21H,7-9,12,16-17H2,1-6H3,(H2,27,29);1H/q+1;/p-1
InChIKeyITEYYDFKVDMSOB-UHFFFAOYSA-M
MW504.08 g/mol
LogP1.28
Rot. Bonds11

About 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

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 (PubChem CID 87209939) has the molecular formula C26H38ClN5O3 and a molecular weight of 504.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID87209939
Molecular FormulaC26H38ClN5O3
Molecular Weight504.08 g/mol
Exact Mass503.27
IUPAC Name2-(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
SMILESCCCOCc1cc(C(=O)C[n+]2nc(N)n3nc(OC(CC)CC)ccc32)cc(C(C)(C)C)c1.[Cl-]
InChIInChI=1S/C26H38N5O3.ClH/c1-7-12-33-17-18-13-19(15-20(14-18)26(4,5)6)22(32)16-30-24-11-10-23(34-21(8-2)9-3)28-31(24)25(27)29-30;/h10-11,13-15,21H,7-9,12,16-17H2,1-6H3,(H2,27,29);1H/q+1;/p-1
InChIKeyITEYYDFKVDMSOB-UHFFFAOYSA-M
XLogP1.28
TPSA95.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.08
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)-1-[3-tert-butyl-4,5-bis(cyclopropylmethoxy)phenyl]ethanone
CID 58136991
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
1-[3-tert-butyl-5-(propoxymethyl)phenyl]ethanone
CID 58136896
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-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
[4-[2-(3-amino-6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-1-ium-1-yl)acetyl]-2,6-ditert-butylphenyl] 2,2,2-trifluoroacetate
CID 87210348
1-[3-tert-butyl-5-(methoxymethyl)phenyl]-2-[3-imino-6-(2-methoxyethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]ethanone;hydrochloride
CID 66941351
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
8-methyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-amine
CID 58045902
methyl 3-tert-butyl-5-(ethoxymethyl)benzoate
CID 58136853
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOCc1cc(C(=O)C[n+]2nc(N)n3nc(OC(CC)CC)ccc32)cc(C(C)(C)C)c1.[Cl-].
What is the InChIKey of 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?
The InChIKey is ITEYYDFKVDMSOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38N5O3.ClH/c1-7-12-33-17-18-13-19(15-20(14-18)26(4,5)6)22(32)16-30-24-11-10-23(34-21(8-2)9-3)28-31(24)25(27)29-30;/h10-11,13-15,21H,7-9,12,16-17H2,1-6H3,(H2,27,29);1H/q+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 504.08 g/mol, XLogP of 1.28, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87209939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).