N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide

C8H13N5O3 — CID 54303093

IUPACN-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C8H13N5O3/c1-9-4-6(14)10-2-3-13-5-11-12-7(15)8(13)16/h5,9H,2-4H2,1H3,(H,10,14)(H,12,15)
InChIKeyHIBZIHYMOKTFLH-UHFFFAOYSA-N
MW227.22 g/mol
LogP-2.73
Rot. Bonds5

About N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide

N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide (PubChem CID 54303093) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide
PubChem CID54303093
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC NameN-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide
SMILESCNCC(=O)NCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C8H13N5O3/c1-9-4-6(14)10-2-3-13-5-11-12-7(15)8(13)16/h5,9H,2-4H2,1H3,(H,10,14)(H,12,15)
InChIKeyHIBZIHYMOKTFLH-UHFFFAOYSA-N
XLogP-2.73
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-2.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide?
The IUPAC name of N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide (CID 54303093) is N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide?
The canonical SMILES for N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide is CNCC(=O)NCCn1cn[nH]c(=O)c1=O.
What is the InChIKey of N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide?
The InChIKey is HIBZIHYMOKTFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-9-4-6(14)10-2-3-13-5-11-12-7(15)8(13)16/h5,9H,2-4H2,1H3,(H,10,14)(H,12,15).
What are the key properties of N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide?
N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide has a molecular weight of 227.22 g/mol, XLogP of -2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-2-(methylamino)acetamide is sourced from PubChem (CID 54303093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).