1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one

C13H13N4O+ — CID 2244491

IUPAC1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one
SMILESCc1cc(=O)c2n(Cc3ccccc3)nc[n+]2[nH]1
InChIInChI=1S/C13H12N4O/c1-10-7-12(18)13-16(14-9-17(13)15-10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/p+1
InChIKeyMLLNKSZGOOWWKC-UHFFFAOYSA-O
MW241.27 g/mol
LogP0.67
Rot. Bonds2

About 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one

1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one (PubChem CID 2244491) has the molecular formula C13H13N4O+ and a molecular weight of 241.27 g/mol. Its IUPAC name is 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one.

Molecular Properties

Compound Name1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one
PubChem CID2244491
Molecular FormulaC13H13N4O+
Molecular Weight241.27 g/mol
Exact Mass241.11
IUPAC Name1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one
SMILESCc1cc(=O)c2n(Cc3ccccc3)nc[n+]2[nH]1
InChIInChI=1S/C13H12N4O/c1-10-7-12(18)13-16(14-9-17(13)15-10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/p+1
InChIKeyMLLNKSZGOOWWKC-UHFFFAOYSA-O
XLogP0.67
TPSA54.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-methyl-1,2,4-triazin-6-one
CID 15722032
2-benzyl-5-phenylpyridazin-3-one
CID 71418083
2-benzyl-4-chloro-5-methoxypyridazin-3-one
CID 737015
2-benzyl-6-methoxy-4-methylpyridazin-3-one
CID 91168973
2-benzyl-5-(hydroxymethyl)-4-methylpyridazin-3-one
CID 169129055
1-benzyl-5-methylpyrazole-3-carbonitrile
CID 66958933
1-benzyl-4-bromo-5-methylpyrazole
CID 15129851
2-benzyl-5-methyl-1H-pyrazol-3-one
CID 2384263
2-benzyl-5-(1-benzyl-5-chloro-6-oxopyridazin-4-yl)oxy-4-chloropyridazin-3-one
CID 11465223
2-benzyl-5-methyl-1H-pyrazol-3-one;ethane
CID 143774667
2-benzyl-4-benzylsulfanyl-5-methoxypyridazin-3-one
CID 851026
ethyl 1-benzyl-6-oxopyridazine-4-carboxylate
CID 118938057

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one?
The IUPAC name of 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one (CID 2244491) is 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one.
What is the SMILES notation for 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one?
The canonical SMILES for 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one is Cc1cc(=O)c2n(Cc3ccccc3)nc[n+]2[nH]1.
What is the InChIKey of 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one?
The InChIKey is MLLNKSZGOOWWKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N4O/c1-10-7-12(18)13-16(14-9-17(13)15-10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/p+1.
What are the key properties of 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one?
1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one has a molecular weight of 241.27 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-methyl-5H-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-8-one is sourced from PubChem (CID 2244491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).