3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid

C11H16N4O4 — CID 55049651

IUPAC3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2n[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C11H16N4O4/c16-8(17)2-1-7-3-5-15(6-4-7)9-10(18)12-11(19)14-13-9/h7H,1-6H2,(H,16,17)(H2,12,14,18,19)
InChIKeyDJEXFLSPTIRJAR-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.46
Rot. Bonds4

About 3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid

3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid (PubChem CID 55049651) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid
PubChem CID55049651
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(c2n[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C11H16N4O4/c16-8(17)2-1-7-3-5-15(6-4-7)9-10(18)12-11(19)14-13-9/h7H,1-6H2,(H,16,17)(H2,12,14,18,19)
InChIKeyDJEXFLSPTIRJAR-UHFFFAOYSA-N
XLogP-0.46
TPSA119.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid (CID 55049651) is 3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(c2n[nH]c(=O)[nH]c2=O)CC1.
What is the InChIKey of 3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid?
The InChIKey is DJEXFLSPTIRJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c16-8(17)2-1-7-3-5-15(6-4-7)9-10(18)12-11(19)14-13-9/h7H,1-6H2,(H,16,17)(H2,12,14,18,19).
What are the key properties of 3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid?
3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid has a molecular weight of 268.27 g/mol, XLogP of -0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 55049651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).