2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea

C6H9N5O3 — CID 54359625

IUPAC2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea
SMILESNC(=O)NCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C6H9N5O3/c7-6(14)8-1-2-11-3-9-10-4(12)5(11)13/h3H,1-2H2,(H,10,12)(H3,7,8,14)
InChIKeyKEXBXYHAXHNRAE-UHFFFAOYSA-N
MW199.17 g/mol
LogP-2.40
Rot. Bonds3

About 2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea

2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea (PubChem CID 54359625) has the molecular formula C6H9N5O3 and a molecular weight of 199.17 g/mol. Its IUPAC name is 2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea.

Molecular Properties

Compound Name2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea
PubChem CID54359625
Molecular FormulaC6H9N5O3
Molecular Weight199.17 g/mol
Exact Mass199.07
IUPAC Name2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea
SMILESNC(=O)NCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C6H9N5O3/c7-6(14)8-1-2-11-3-9-10-4(12)5(11)13/h3H,1-2H2,(H,10,12)(H3,7,8,14)
InChIKeyKEXBXYHAXHNRAE-UHFFFAOYSA-N
XLogP-2.40
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-2.40
H-Bond Donors ≤ 53
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 2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea?
The IUPAC name of 2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea (CID 54359625) is 2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea.
What is the SMILES notation for 2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea?
The canonical SMILES for 2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea is NC(=O)NCCn1cn[nH]c(=O)c1=O.
What is the InChIKey of 2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea?
The InChIKey is KEXBXYHAXHNRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5O3/c7-6(14)8-1-2-11-3-9-10-4(12)5(11)13/h3H,1-2H2,(H,10,12)(H3,7,8,14).
What are the key properties of 2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea?
2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea has a molecular weight of 199.17 g/mol, XLogP of -2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethylurea is sourced from PubChem (CID 54359625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).