3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea

C8H13N5O3 — CID 20501571

IUPAC3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C8H13N5O3/c1-12(2)8(16)9-3-4-13-5-10-11-6(14)7(13)15/h5H,3-4H2,1-2H3,(H,9,16)(H,11,14)
InChIKeyZGNJIVJIZPCPBN-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.80
Rot. Bonds3

About 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea

3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea (PubChem CID 20501571) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea
PubChem CID20501571
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C8H13N5O3/c1-12(2)8(16)9-3-4-13-5-10-11-6(14)7(13)15/h5H,3-4H2,1-2H3,(H,9,16)(H,11,14)
InChIKeyZGNJIVJIZPCPBN-UHFFFAOYSA-N
XLogP-1.80
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea (CID 20501571) is 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCn1cn[nH]c(=O)c1=O.
What is the InChIKey of 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea?
The InChIKey is ZGNJIVJIZPCPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-12(2)8(16)9-3-4-13-5-10-11-6(14)7(13)15/h5H,3-4H2,1-2H3,(H,9,16)(H,11,14).
What are the key properties of 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea?
3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea has a molecular weight of 227.22 g/mol, XLogP of -1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 20501571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).