6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione

C7H9F3N4O3 — CID 55032173

IUPAC6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCOCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C7H9F3N4O3/c8-7(9,10)3-17-2-1-11-4-5(15)12-6(16)14-13-4/h1-3H2,(H,11,13)(H2,12,14,15,16)
InChIKeyJBMHRVIYWFIKNY-UHFFFAOYSA-N
MW254.17 g/mol
LogP-0.55
Rot. Bonds5

About 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione

6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione (PubChem CID 55032173) has the molecular formula C7H9F3N4O3 and a molecular weight of 254.17 g/mol. Its IUPAC name is 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione
PubChem CID55032173
Molecular FormulaC7H9F3N4O3
Molecular Weight254.17 g/mol
Exact Mass254.06
IUPAC Name6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCOCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C7H9F3N4O3/c8-7(9,10)3-17-2-1-11-4-5(15)12-6(16)14-13-4/h1-3H2,(H,11,13)(H2,12,14,15,16)
InChIKeyJBMHRVIYWFIKNY-UHFFFAOYSA-N
XLogP-0.55
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione (CID 55032173) is 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCCOCC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione?
The InChIKey is JBMHRVIYWFIKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O3/c8-7(9,10)3-17-2-1-11-4-5(15)12-6(16)14-13-4/h1-3H2,(H,11,13)(H2,12,14,15,16).
What are the key properties of 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione?
6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione has a molecular weight of 254.17 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2,2-trifluoroethoxy)ethylamino]-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 55032173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).