(1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate

C6H6F3N3O4S — CID 20646801

IUPAC(1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate
SMILESCc1nc(OS(=O)(=O)C(F)(F)F)c(=O)n(C)n1
InChIInChI=1S/C6H6F3N3O4S/c1-3-10-4(5(13)12(2)11-3)16-17(14,15)6(7,8)9/h1-2H3
InChIKeyRYRSPWKDQZIMOQ-UHFFFAOYSA-N
MW273.19 g/mol
LogP-0.29
Rot. Bonds2

About (1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate

(1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate (PubChem CID 20646801) has the molecular formula C6H6F3N3O4S and a molecular weight of 273.19 g/mol. Its IUPAC name is (1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate
PubChem CID20646801
Molecular FormulaC6H6F3N3O4S
Molecular Weight273.19 g/mol
Exact Mass273.00
IUPAC Name(1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate
SMILESCc1nc(OS(=O)(=O)C(F)(F)F)c(=O)n(C)n1
InChIInChI=1S/C6H6F3N3O4S/c1-3-10-4(5(13)12(2)11-3)16-17(14,15)6(7,8)9/h1-2H3
InChIKeyRYRSPWKDQZIMOQ-UHFFFAOYSA-N
XLogP-0.29
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate?
The IUPAC name of (1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate (CID 20646801) is (1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate is Cc1nc(OS(=O)(=O)C(F)(F)F)c(=O)n(C)n1.
What is the InChIKey of (1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate?
The InChIKey is RYRSPWKDQZIMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O4S/c1-3-10-4(5(13)12(2)11-3)16-17(14,15)6(7,8)9/h1-2H3.
What are the key properties of (1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate?
(1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate has a molecular weight of 273.19 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-6-oxo-1,2,4-triazin-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 20646801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).