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

C13H17BrN6O — CID 127640043

IUPAC4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCCC(Cn3ccnn3)C2)c(Br)c1=O
InChIInChI=1S/C13H17BrN6O/c1-18-13(21)12(14)11(7-16-18)19-5-2-3-10(8-19)9-20-6-4-15-17-20/h4,6-7,10H,2-3,5,8-9H2,1H3
InChIKeyAXIZGXAICRJCAR-UHFFFAOYSA-N
MW353.22 g/mol
LogP1.05
Rot. Bonds3

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

4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one (PubChem CID 127640043) has the molecular formula C13H17BrN6O and a molecular weight of 353.22 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
PubChem CID127640043
Molecular FormulaC13H17BrN6O
Molecular Weight353.22 g/mol
Exact Mass352.06
IUPAC Name4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
SMILESCn1ncc(N2CCCC(Cn3ccnn3)C2)c(Br)c1=O
InChIInChI=1S/C13H17BrN6O/c1-18-13(21)12(14)11(7-16-18)19-5-2-3-10(8-19)9-20-6-4-15-17-20/h4,6-7,10H,2-3,5,8-9H2,1H3
InChIKeyAXIZGXAICRJCAR-UHFFFAOYSA-N
XLogP1.05
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one (CID 127640043) is 4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one is Cn1ncc(N2CCCC(Cn3ccnn3)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one?
The InChIKey is AXIZGXAICRJCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN6O/c1-18-13(21)12(14)11(7-16-18)19-5-2-3-10(8-19)9-20-6-4-15-17-20/h4,6-7,10H,2-3,5,8-9H2,1H3.
What are the key properties of 4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one?
4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one has a molecular weight of 353.22 g/mol, XLogP of 1.05, 3 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-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 127640043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).