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

C7H11N5O3 — CID 54562895

IUPAC1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-methylurea
SMILESCNC(=O)NCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C7H11N5O3/c1-8-7(15)9-2-3-12-4-10-11-5(13)6(12)14/h4H,2-3H2,1H3,(H,11,13)(H2,8,9,15)
InChIKeyQTXQPNLBBOZZOV-UHFFFAOYSA-N
MW213.20 g/mol
LogP-2.14
Rot. Bonds3

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

1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-methylurea (PubChem CID 54562895) has the molecular formula C7H11N5O3 and a molecular weight of 213.20 g/mol. Its IUPAC name is 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-methylurea
PubChem CID54562895
Molecular FormulaC7H11N5O3
Molecular Weight213.20 g/mol
Exact Mass213.09
IUPAC Name1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-methylurea
SMILESCNC(=O)NCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C7H11N5O3/c1-8-7(15)9-2-3-12-4-10-11-5(13)6(12)14/h4H,2-3H2,1H3,(H,11,13)(H2,8,9,15)
InChIKeyQTXQPNLBBOZZOV-UHFFFAOYSA-N
XLogP-2.14
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 5-2.14
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-methylurea?
The IUPAC name of 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-methylurea (CID 54562895) is 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-methylurea?
The canonical SMILES for 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-methylurea is CNC(=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-methylurea?
The InChIKey is QTXQPNLBBOZZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3/c1-8-7(15)9-2-3-12-4-10-11-5(13)6(12)14/h4H,2-3H2,1H3,(H,11,13)(H2,8,9,15).
What are the key properties of 1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-methylurea?
1-[2-(5,6-dioxo-1H-1,2,4-triazin-4-yl)ethyl]-3-methylurea has a molecular weight of 213.20 g/mol, XLogP of -2.14, 3 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-methylurea is sourced from PubChem (CID 54562895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).