6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione

C8H11F3N4O2 — CID 115486624

IUPAC6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCCCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)3-1-2-4-12-5-6(16)13-7(17)15-14-5/h1-4H2,(H,12,14)(H2,13,15,16,17)
InChIKeyRFMUIKUJOXMRNJ-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.60
Rot. Bonds5

About 6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione

6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 115486624) has the molecular formula C8H11F3N4O2 and a molecular weight of 252.20 g/mol. Its IUPAC name is 6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID115486624
Molecular FormulaC8H11F3N4O2
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Name6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCCCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H11F3N4O2/c9-8(10,11)3-1-2-4-12-5-6(16)13-7(17)15-14-5/h1-4H2,(H,12,14)(H2,13,15,16,17)
InChIKeyRFMUIKUJOXMRNJ-UHFFFAOYSA-N
XLogP0.60
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione (CID 115486624) is 6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCCCCC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is RFMUIKUJOXMRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2/c9-8(10,11)3-1-2-4-12-5-6(16)13-7(17)15-14-5/h1-4H2,(H,12,14)(H2,13,15,16,17).
What are the key properties of 6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione?
6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 252.20 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,5,5-trifluoropentylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 115486624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).