4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one

C12H15BrN6O — CID 127313792

IUPAC4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCCC(n3cncn3)C2)c(Br)c1=O
InChIInChI=1S/C12H15BrN6O/c1-17-12(20)11(13)10(5-15-17)18-4-2-3-9(6-18)19-8-14-7-16-19/h5,7-9H,2-4,6H2,1H3
InChIKeyRWNHEXONAWBAOG-UHFFFAOYSA-N
MW339.20 g/mol
LogP0.98
Rot. Bonds2

About 4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one

4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one (PubChem CID 127313792) has the molecular formula C12H15BrN6O and a molecular weight of 339.20 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one
PubChem CID127313792
Molecular FormulaC12H15BrN6O
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCCC(n3cncn3)C2)c(Br)c1=O
InChIInChI=1S/C12H15BrN6O/c1-17-12(20)11(13)10(5-15-17)18-4-2-3-9(6-18)19-8-14-7-16-19/h5,7-9H,2-4,6H2,1H3
InChIKeyRWNHEXONAWBAOG-UHFFFAOYSA-N
XLogP0.98
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 133302913
methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate
CID 133326755
4-bromo-2-methyl-5-piperidin-1-ylpyridazin-3-one
CID 28693448
4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 127640043
(4S)-1-methyl-4-[(3S)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95736503
(4S)-1-methyl-4-[(3S)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]piperidin-2-one
CID 95736478
(4S)-1-methyl-4-[(3R)-3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]piperidin-2-one
CID 95736480
4-chloro-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]pyridazin-3-one
CID 33286693
4-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673516
(3S)-1-[(1S)-1-(4-bromophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine
CID 95623589
[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840629
4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 133331956

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one (CID 127313792) is 4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one is Cn1ncc(N2CCCC(n3cncn3)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one?
The InChIKey is RWNHEXONAWBAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN6O/c1-17-12(20)11(13)10(5-15-17)18-4-2-3-9(6-18)19-8-14-7-16-19/h5,7-9H,2-4,6H2,1H3.
What are the key properties of 4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one?
4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one has a molecular weight of 339.20 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 127313792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).