6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione

C8H10N8O4 — CID 23272736

IUPAC6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCNc2n[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C8H10N8O4/c17-5-3(13-15-7(19)11-5)9-1-2-10-4-6(18)12-8(20)16-14-4/h1-2H2,(H,9,13)(H,10,14)(H2,11,15,17,19)(H2,12,16,18,20)
InChIKeyMBNZNCSMZJNTNG-UHFFFAOYSA-N
MW282.22 g/mol
LogP-3.25
Rot. Bonds5

About 6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione

6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 23272736) has the molecular formula C8H10N8O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione
PubChem CID23272736
Molecular FormulaC8H10N8O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCNc2n[nH]c(=O)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C8H10N8O4/c17-5-3(13-15-7(19)11-5)9-1-2-10-4-6(18)12-8(20)16-14-4/h1-2H2,(H,9,13)(H,10,14)(H2,11,15,17,19)(H2,12,16,18,20)
InChIKeyMBNZNCSMZJNTNG-UHFFFAOYSA-N
XLogP-3.25
TPSA181.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.22
LogP ≤ 5-3.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione (CID 23272736) is 6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCCNc2n[nH]c(=O)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is MBNZNCSMZJNTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N8O4/c17-5-3(13-15-7(19)11-5)9-1-2-10-4-6(18)12-8(20)16-14-4/h1-2H2,(H,9,13)(H,10,14)(H2,11,15,17,19)(H2,12,16,18,20).
What are the key properties of 6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione?
6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 282.22 g/mol, XLogP of -3.25, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]ethylamino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 23272736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).