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

C17H20N8O — CID 126863251

IUPAC2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESCc1cncc(N2CCC(Cn3nc(-n4cncn4)ccc3=O)CC2)n1
InChIInChI=1S/C17H20N8O/c1-13-8-18-9-16(21-13)23-6-4-14(5-7-23)10-24-17(26)3-2-15(22-24)25-12-19-11-20-25/h2-3,8-9,11-12,14H,4-7,10H2,1H3
InChIKeyPIBHOFZXKMKHGE-UHFFFAOYSA-N
MW352.40 g/mol
LogP0.84
Rot. Bonds4

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

2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (PubChem CID 126863251) has the molecular formula C17H20N8O and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
PubChem CID126863251
Molecular FormulaC17H20N8O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one
SMILESCc1cncc(N2CCC(Cn3nc(-n4cncn4)ccc3=O)CC2)n1
InChIInChI=1S/C17H20N8O/c1-13-8-18-9-16(21-13)23-6-4-14(5-7-23)10-24-17(26)3-2-15(22-24)25-12-19-11-20-25/h2-3,8-9,11-12,14H,4-7,10H2,1H3
InChIKeyPIBHOFZXKMKHGE-UHFFFAOYSA-N
XLogP0.84
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one (CID 126863251) is 2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is Cc1cncc(N2CCC(Cn3nc(-n4cncn4)ccc3=O)CC2)n1.
What is the InChIKey of 2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
The InChIKey is PIBHOFZXKMKHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O/c1-13-8-18-9-16(21-13)23-6-4-14(5-7-23)10-24-17(26)3-2-15(22-24)25-12-19-11-20-25/h2-3,8-9,11-12,14H,4-7,10H2,1H3.
What are the key properties of 2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one?
2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one has a molecular weight of 352.40 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]-6-(1,2,4-triazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 126863251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).