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

C5H5F3N4O2 — CID 43646857

IUPAC6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C5H5F3N4O2/c6-5(7,8)1-9-2-3(13)10-4(14)12-11-2/h1H2,(H,9,11)(H2,10,12,13,14)
InChIKeyBCQLYMDEEGSIFW-UHFFFAOYSA-N
MW210.11 g/mol
LogP-0.57
Rot. Bonds2

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

6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione (PubChem CID 43646857) has the molecular formula C5H5F3N4O2 and a molecular weight of 210.11 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione
PubChem CID43646857
Molecular FormulaC5H5F3N4O2
Molecular Weight210.11 g/mol
Exact Mass210.04
IUPAC Name6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione
SMILESO=c1[nH]nc(NCC(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C5H5F3N4O2/c6-5(7,8)1-9-2-3(13)10-4(14)12-11-2/h1H2,(H,9,11)(H2,10,12,13,14)
InChIKeyBCQLYMDEEGSIFW-UHFFFAOYSA-N
XLogP-0.57
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.11
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione (CID 43646857) is 6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione is O=c1[nH]nc(NCC(F)(F)F)c(=O)[nH]1.
What is the InChIKey of 6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione?
The InChIKey is BCQLYMDEEGSIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3N4O2/c6-5(7,8)1-9-2-3(13)10-4(14)12-11-2/h1H2,(H,9,11)(H2,10,12,13,14).
What are the key properties of 6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione?
6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione has a molecular weight of 210.11 g/mol, XLogP of -0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 43646857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).