2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C9H11F3N4O4 — CID 79258826

IUPAC2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1nc(N(CC(=O)O)CC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C9H11F3N4O4/c1-14-7(19)6(13-15(2)8(14)20)16(3-5(17)18)4-9(10,11)12/h3-4H2,1-2H3,(H,17,18)
InChIKeyWNYVUPFEZWADJI-UHFFFAOYSA-N
MW296.20 g/mol
LogP-1.07
Rot. Bonds4

About 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258826) has the molecular formula C9H11F3N4O4 and a molecular weight of 296.20 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258826
Molecular FormulaC9H11F3N4O4
Molecular Weight296.20 g/mol
Exact Mass296.07
IUPAC Name2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCn1nc(N(CC(=O)O)CC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C9H11F3N4O4/c1-14-7(19)6(13-15(2)8(14)20)16(3-5(17)18)4-9(10,11)12/h3-4H2,1-2H3,(H,17,18)
InChIKeyWNYVUPFEZWADJI-UHFFFAOYSA-N
XLogP-1.07
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258826) is 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is Cn1nc(N(CC(=O)O)CC(F)(F)F)c(=O)n(C)c1=O.
What is the InChIKey of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is WNYVUPFEZWADJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4O4/c1-14-7(19)6(13-15(2)8(14)20)16(3-5(17)18)4-9(10,11)12/h3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 296.20 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).