3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

C8H11F3N4O2S — CID 114001433

IUPAC3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(N)C(Sc1nc(=O)c(=O)[nH]n1C)C(F)(F)F
InChIInChI=1S/C8H11F3N4O2S/c1-3(12)4(8(9,10)11)18-7-13-5(16)6(17)14-15(7)2/h3-4H,12H2,1-2H3,(H,14,17)
InChIKeyLKMZYLCOMMIBRV-UHFFFAOYSA-N
MW284.26 g/mol
LogP-0.16
Rot. Bonds3

About 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione

3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (PubChem CID 114001433) has the molecular formula C8H11F3N4O2S and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.

Molecular Properties

Compound Name3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
PubChem CID114001433
Molecular FormulaC8H11F3N4O2S
Molecular Weight284.26 g/mol
Exact Mass284.06
IUPAC Name3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
SMILESCC(N)C(Sc1nc(=O)c(=O)[nH]n1C)C(F)(F)F
InChIInChI=1S/C8H11F3N4O2S/c1-3(12)4(8(9,10)11)18-7-13-5(16)6(17)14-15(7)2/h3-4H,12H2,1-2H3,(H,14,17)
InChIKeyLKMZYLCOMMIBRV-UHFFFAOYSA-N
XLogP-0.16
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The IUPAC name of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione (CID 114001433) is 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione.
What is the SMILES notation for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The canonical SMILES for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is CC(N)C(Sc1nc(=O)c(=O)[nH]n1C)C(F)(F)F.
What is the InChIKey of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
The InChIKey is LKMZYLCOMMIBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4O2S/c1-3(12)4(8(9,10)11)18-7-13-5(16)6(17)14-15(7)2/h3-4H,12H2,1-2H3,(H,14,17).
What are the key properties of 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione?
3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione has a molecular weight of 284.26 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1,1,1-trifluorobutan-2-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione is sourced from PubChem (CID 114001433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).