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

C10H15N5O4 — CID 43646817

IUPAC3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2n[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C10H15N5O4/c16-7(17)1-2-14-3-5-15(6-4-14)8-9(18)11-10(19)13-12-8/h1-6H2,(H,16,17)(H2,11,13,18,19)
InChIKeyGKSMPAVUHOMFCI-UHFFFAOYSA-N
MW269.26 g/mol
LogP-1.95
Rot. Bonds4

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

3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid (PubChem CID 43646817) has the molecular formula C10H15N5O4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid
PubChem CID43646817
Molecular FormulaC10H15N5O4
Molecular Weight269.26 g/mol
Exact Mass269.11
IUPAC Name3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(c2n[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C10H15N5O4/c16-7(17)1-2-14-3-5-15(6-4-14)8-9(18)11-10(19)13-12-8/h1-6H2,(H,16,17)(H2,11,13,18,19)
InChIKeyGKSMPAVUHOMFCI-UHFFFAOYSA-N
XLogP-1.95
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid (CID 43646817) is 3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(c2n[nH]c(=O)[nH]c2=O)CC1.
What is the InChIKey of 3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid?
The InChIKey is GKSMPAVUHOMFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O4/c16-7(17)1-2-14-3-5-15(6-4-14)8-9(18)11-10(19)13-12-8/h1-6H2,(H,16,17)(H2,11,13,18,19).
What are the key properties of 3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid?
3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid has a molecular weight of 269.26 g/mol, XLogP of -1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43646817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).