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

C9H13N5O4 — CID 43646816

IUPAC2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2n[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C9H13N5O4/c15-6(16)5-13-1-3-14(4-2-13)7-8(17)10-9(18)12-11-7/h1-5H2,(H,15,16)(H2,10,12,17,18)
InChIKeyNXUZPTMPOOHSLI-UHFFFAOYSA-N
MW255.23 g/mol
LogP-2.34
Rot. Bonds3

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

2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid (PubChem CID 43646816) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid
PubChem CID43646816
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2n[nH]c(=O)[nH]c2=O)CC1
InChIInChI=1S/C9H13N5O4/c15-6(16)5-13-1-3-14(4-2-13)7-8(17)10-9(18)12-11-7/h1-5H2,(H,15,16)(H2,10,12,17,18)
InChIKeyNXUZPTMPOOHSLI-UHFFFAOYSA-N
XLogP-2.34
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-2.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid (CID 43646816) is 2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2n[nH]c(=O)[nH]c2=O)CC1.
What is the InChIKey of 2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid?
The InChIKey is NXUZPTMPOOHSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c15-6(16)5-13-1-3-14(4-2-13)7-8(17)10-9(18)12-11-7/h1-5H2,(H,15,16)(H2,10,12,17,18).
What are the key properties of 2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid?
2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid has a molecular weight of 255.23 g/mol, XLogP of -2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 43646816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).