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

C6H8N4O4 — CID 43646813

IUPAC2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H8N4O4/c1-10(2-3(11)12)4-5(13)7-6(14)9-8-4/h2H2,1H3,(H,11,12)(H2,7,9,13,14)
InChIKeyORKIPYVTIXFVMB-UHFFFAOYSA-N
MW200.15 g/mol
LogP-2.02
Rot. Bonds3

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

2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid (PubChem CID 43646813) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid
PubChem CID43646813
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Name2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)c1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H8N4O4/c1-10(2-3(11)12)4-5(13)7-6(14)9-8-4/h2H2,1H3,(H,11,12)(H2,7,9,13,14)
InChIKeyORKIPYVTIXFVMB-UHFFFAOYSA-N
XLogP-2.02
TPSA119.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid (CID 43646813) is 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid is CN(CC(=O)O)c1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid?
The InChIKey is ORKIPYVTIXFVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O4/c1-10(2-3(11)12)4-5(13)7-6(14)9-8-4/h2H2,1H3,(H,11,12)(H2,7,9,13,14).
What are the key properties of 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid?
2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid has a molecular weight of 200.15 g/mol, XLogP of -2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)-methylamino]acetic acid is sourced from PubChem (CID 43646813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).