3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea

C7H11N5O3 — CID 54075073

IUPAC3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea
SMILESNC(=O)NCCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C7H11N5O3/c8-7(15)9-2-1-3-12-4-10-11-5(13)6(12)14/h4H,1-3H2,(H,11,13)(H3,8,9,15)
InChIKeyGVYBHGQNWHCCND-UHFFFAOYSA-N
MW213.20 g/mol
LogP-2.01
Rot. Bonds4

About 3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea

3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea (PubChem CID 54075073) has the molecular formula C7H11N5O3 and a molecular weight of 213.20 g/mol. Its IUPAC name is 3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea.

Molecular Properties

Compound Name3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea
PubChem CID54075073
Molecular FormulaC7H11N5O3
Molecular Weight213.20 g/mol
Exact Mass213.09
IUPAC Name3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea
SMILESNC(=O)NCCCn1cn[nH]c(=O)c1=O
InChIInChI=1S/C7H11N5O3/c8-7(15)9-2-1-3-12-4-10-11-5(13)6(12)14/h4H,1-3H2,(H,11,13)(H3,8,9,15)
InChIKeyGVYBHGQNWHCCND-UHFFFAOYSA-N
XLogP-2.01
TPSA122.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea?
The IUPAC name of 3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea (CID 54075073) is 3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea.
What is the SMILES notation for 3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea?
The canonical SMILES for 3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea is NC(=O)NCCCn1cn[nH]c(=O)c1=O.
What is the InChIKey of 3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea?
The InChIKey is GVYBHGQNWHCCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5O3/c8-7(15)9-2-1-3-12-4-10-11-5(13)6(12)14/h4H,1-3H2,(H,11,13)(H3,8,9,15).
What are the key properties of 3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea?
3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea has a molecular weight of 213.20 g/mol, XLogP of -2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dioxo-1H-1,2,4-triazin-4-yl)propylurea is sourced from PubChem (CID 54075073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).