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

C7H9F3N4O2 — CID 79040964

IUPAC6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C7H9F3N4O2/c8-7(9,10)2-1-3-11-4-5(15)12-6(16)14-13-4/h1-3H2,(H,11,13)(H2,12,14,15,16)
InChIKeyGJCDIWNXPROXFZ-UHFFFAOYSA-N
MW238.17 g/mol
LogP0.21
Rot. Bonds4

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

6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 79040964) has the molecular formula C7H9F3N4O2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID79040964
Molecular FormulaC7H9F3N4O2
Molecular Weight238.17 g/mol
Exact Mass238.07
IUPAC Name6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCCCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C7H9F3N4O2/c8-7(9,10)2-1-3-11-4-5(15)12-6(16)14-13-4/h1-3H2,(H,11,13)(H2,12,14,15,16)
InChIKeyGJCDIWNXPROXFZ-UHFFFAOYSA-N
XLogP0.21
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 50.21
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-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione (CID 79040964) is 6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCCCC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is GJCDIWNXPROXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O2/c8-7(9,10)2-1-3-11-4-5(15)12-6(16)14-13-4/h1-3H2,(H,11,13)(H2,12,14,15,16).
What are the key properties of 6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione?
6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 238.17 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4,4-trifluorobutylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 79040964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).