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

C10H17N5O3 — CID 20501570

IUPAC3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C10H17N5O3/c1-3-14(4-2)10(18)11-5-6-15-7-12-13-8(16)9(15)17/h7H,3-6H2,1-2H3,(H,11,18)(H,13,16)
InChIKeyRKHNJJBYBFSDEK-UHFFFAOYSA-N
MW255.28 g/mol
LogP-1.02
Rot. Bonds5

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

3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-diethylurea (PubChem CID 20501570) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-diethylurea
PubChem CID20501570
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C10H17N5O3/c1-3-14(4-2)10(18)11-5-6-15-7-12-13-8(16)9(15)17/h7H,3-6H2,1-2H3,(H,11,18)(H,13,16)
InChIKeyRKHNJJBYBFSDEK-UHFFFAOYSA-N
XLogP-1.02
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 5-1.02
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-diethylurea?
The IUPAC name of 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-diethylurea (CID 20501570) is 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-diethylurea.
What is the SMILES notation for 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-diethylurea?
The canonical SMILES for 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-diethylurea is CCN(CC)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-diethylurea?
The InChIKey is RKHNJJBYBFSDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-3-14(4-2)10(18)11-5-6-15-7-12-13-8(16)9(15)17/h7H,3-6H2,1-2H3,(H,11,18)(H,13,16).
What are the key properties of 3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-diethylurea?
3-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-1,1-diethylurea has a molecular weight of 255.28 g/mol, XLogP of -1.02, 5 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-diethylurea is sourced from PubChem (CID 20501570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).