5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one

C13H17N3OS — CID 82446488

IUPAC5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one
SMILESCCCCNCc1cc(-c2cccs2)n[nH]c1=O
InChIInChI=1S/C13H17N3OS/c1-2-3-6-14-9-10-8-11(15-16-13(10)17)12-5-4-7-18-12/h4-5,7-8,14H,2-3,6,9H2,1H3,(H,16,17)
InChIKeyAFYYHYYTRRFZRT-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.39
Rot. Bonds6

About 5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one

5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one (PubChem CID 82446488) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one
PubChem CID82446488
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one
SMILESCCCCNCc1cc(-c2cccs2)n[nH]c1=O
InChIInChI=1S/C13H17N3OS/c1-2-3-6-14-9-10-8-11(15-16-13(10)17)12-5-4-7-18-12/h4-5,7-8,14H,2-3,6,9H2,1H3,(H,16,17)
InChIKeyAFYYHYYTRRFZRT-UHFFFAOYSA-N
XLogP2.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(methylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one
CID 82446483
5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445436
3-phenyl-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82445383
3-tert-butyl-5-(butylaminomethyl)-1H-pyridazin-6-one
CID 82443430
5-(propylaminomethyl)-2-thiophen-2-yl-1H-pyrimidin-6-one
CID 114206275
3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82445478
2-ethyl-4-[(2-methoxyethylamino)methyl]-6-thiophen-2-ylpyridazin-3-one
CID 82445319
5-[(2-methoxyethylamino)methyl]-3-phenyl-1H-pyridazin-6-one
CID 82445389
2-(3-thiophen-2-yl-1H-pyrazol-5-yl)acetic acid
CID 14911019
3-methylsulfonyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 54905369
5-(propylaminomethyl)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyridazin-6-one
CID 82445656
5-(ethylaminomethyl)-3-pyridin-2-yl-1H-pyridazin-6-one
CID 82446530

Frequently Asked Questions

What is the IUPAC name of 5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one?
The IUPAC name of 5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one (CID 82446488) is 5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one.
What is the SMILES notation for 5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one?
The canonical SMILES for 5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one is CCCCNCc1cc(-c2cccs2)n[nH]c1=O.
What is the InChIKey of 5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one?
The InChIKey is AFYYHYYTRRFZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-2-3-6-14-9-10-8-11(15-16-13(10)17)12-5-4-7-18-12/h4-5,7-8,14H,2-3,6,9H2,1H3,(H,16,17).
What are the key properties of 5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one?
5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one has a molecular weight of 263.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylaminomethyl)-3-thiophen-2-yl-1H-pyridazin-6-one is sourced from PubChem (CID 82446488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).