7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C11H14N6O2 — CID 66284330

IUPAC7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CCC(=NO)CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H14N6O2/c1-7-12-9(6-10-13-14-11(18)17(7)10)16-4-2-8(15-19)3-5-16/h6,19H,2-5H2,1H3,(H,14,18)
InChIKeyBLQLEYWXYIAEMP-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.16
Rot. Bonds1

About 7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 66284330) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID66284330
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(N2CCC(=NO)CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C11H14N6O2/c1-7-12-9(6-10-13-14-11(18)17(7)10)16-4-2-8(15-19)3-5-16/h6,19H,2-5H2,1H3,(H,14,18)
InChIKeyBLQLEYWXYIAEMP-UHFFFAOYSA-N
XLogP0.16
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 66284330) is 7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(N2CCC(=NO)CC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is BLQLEYWXYIAEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-7-12-9(6-10-13-14-11(18)17(7)10)16-4-2-8(15-19)3-5-16/h6,19H,2-5H2,1H3,(H,14,18).
What are the key properties of 7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 262.27 g/mol, XLogP of 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxyiminopiperidin-1-yl)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 66284330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).