[2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate

C13H5F7N4O3S — CID 57438077

IUPAC[2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2cnc3nc(C(F)(F)F)cnn23)ccc1F)C(F)(F)F
InChIInChI=1S/C13H5F7N4O3S/c14-7-2-1-6(3-9(7)27-28(25,26)13(18,19)20)8-4-21-11-23-10(12(15,16)17)5-22-24(8)11/h1-5H
InChIKeyUNMGYCJAYWILIW-UHFFFAOYSA-N
MW430.26 g/mol
LogP3.18
Rot. Bonds3

About [2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate

[2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate (PubChem CID 57438077) has the molecular formula C13H5F7N4O3S and a molecular weight of 430.26 g/mol. Its IUPAC name is [2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate
PubChem CID57438077
Molecular FormulaC13H5F7N4O3S
Molecular Weight430.26 g/mol
Exact Mass430.00
IUPAC Name[2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2cnc3nc(C(F)(F)F)cnn23)ccc1F)C(F)(F)F
InChIInChI=1S/C13H5F7N4O3S/c14-7-2-1-6(3-9(7)27-28(25,26)13(18,19)20)8-4-21-11-23-10(12(15,16)17)5-22-24(8)11/h1-5H
InChIKeyUNMGYCJAYWILIW-UHFFFAOYSA-N
XLogP3.18
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.18
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 [2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate (CID 57438077) is [2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2cnc3nc(C(F)(F)F)cnn23)ccc1F)C(F)(F)F.
What is the InChIKey of [2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is UNMGYCJAYWILIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F7N4O3S/c14-7-2-1-6(3-9(7)27-28(25,26)13(18,19)20)8-4-21-11-23-10(12(15,16)17)5-22-24(8)11/h1-5H.
What are the key properties of [2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate?
[2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 430.26 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-[3-(trifluoromethyl)imidazo[1,2-b][1,2,4]triazin-7-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 57438077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).