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

C8H13N5O3 — CID 173429588

IUPAC1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea
SMILESCCNC(=O)NCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C8H13N5O3/c1-2-9-8(16)10-3-4-13-5-11-12-6(14)7(13)15/h5H,2-4H2,1H3,(H,12,14)(H2,9,10,16)
InChIKeyYPEXQWWONYTOQE-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.75
Rot. Bonds4

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

1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea (PubChem CID 173429588) has the molecular formula C8H13N5O3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea
PubChem CID173429588
Molecular FormulaC8H13N5O3
Molecular Weight227.22 g/mol
Exact Mass227.10
IUPAC Name1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea
SMILESCCNC(=O)NCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C8H13N5O3/c1-2-9-8(16)10-3-4-13-5-11-12-6(14)7(13)15/h5H,2-4H2,1H3,(H,12,14)(H2,9,10,16)
InChIKeyYPEXQWWONYTOQE-UHFFFAOYSA-N
XLogP-1.75
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.75
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 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea?
The IUPAC name of 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea (CID 173429588) is 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea.
What is the SMILES notation for 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea?
The canonical SMILES for 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea is CCNC(=O)NCCn1cn[nH]c(=O)c1=O.
What is the InChIKey of 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea?
The InChIKey is YPEXQWWONYTOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3/c1-2-9-8(16)10-3-4-13-5-11-12-6(14)7(13)15/h5H,2-4H2,1H3,(H,12,14)(H2,9,10,16).
What are the key properties of 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea?
1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea has a molecular weight of 227.22 g/mol, XLogP of -1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-ethylurea is sourced from PubChem (CID 173429588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).