2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

C16H17FN8O — CID 126863339

IUPAC2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=c1ccc(-n2cncn2)nn1CC1CCN(c2ncncc2F)CC1
InChIInChI=1S/C16H17FN8O/c17-13-7-18-9-20-16(13)23-5-3-12(4-6-23)8-24-15(26)2-1-14(22-24)25-11-19-10-21-25/h1-2,7,9-12H,3-6,8H2
InChIKeyGMSHYSYGUFSFPB-UHFFFAOYSA-N
MW356.37 g/mol
LogP0.67
Rot. Bonds4

About 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one

2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (PubChem CID 126863339) has the molecular formula C16H17FN8O and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
PubChem CID126863339
Molecular FormulaC16H17FN8O
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESO=c1ccc(-n2cncn2)nn1CC1CCN(c2ncncc2F)CC1
InChIInChI=1S/C16H17FN8O/c17-13-7-18-9-20-16(13)23-5-3-12(4-6-23)8-24-15(26)2-1-14(22-24)25-11-19-10-21-25/h1-2,7,9-12H,3-6,8H2
InChIKeyGMSHYSYGUFSFPB-UHFFFAOYSA-N
XLogP0.67
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (CID 126863339) is 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is O=c1ccc(-n2cncn2)nn1CC1CCN(c2ncncc2F)CC1.
What is the InChIKey of 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The InChIKey is GMSHYSYGUFSFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN8O/c17-13-7-18-9-20-16(13)23-5-3-12(4-6-23)8-24-15(26)2-1-14(22-24)25-11-19-10-21-25/h1-2,7,9-12H,3-6,8H2.
What are the key properties of 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one has a molecular weight of 356.37 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 126863339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).