(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate

C8H6F3N3O3S — CID 130311900

IUPAC(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate
SMILESCc1ccc2cnc(OS(=O)(=O)C(F)(F)F)nn12
InChIInChI=1S/C8H6F3N3O3S/c1-5-2-3-6-4-12-7(13-14(5)6)17-18(15,16)8(9,10)11/h2-4H,1H3
InChIKeyMZCHFRNDYQDOTH-UHFFFAOYSA-N
MW281.22 g/mol
LogP1.27
Rot. Bonds2

About (7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate

(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate (PubChem CID 130311900) has the molecular formula C8H6F3N3O3S and a molecular weight of 281.22 g/mol. Its IUPAC name is (7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate
PubChem CID130311900
Molecular FormulaC8H6F3N3O3S
Molecular Weight281.22 g/mol
Exact Mass281.01
IUPAC Name(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate
SMILESCc1ccc2cnc(OS(=O)(=O)C(F)(F)F)nn12
InChIInChI=1S/C8H6F3N3O3S/c1-5-2-3-6-4-12-7(13-14(5)6)17-18(15,16)8(9,10)11/h2-4H,1H3
InChIKeyMZCHFRNDYQDOTH-UHFFFAOYSA-N
XLogP1.27
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate?
The IUPAC name of (7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate (CID 130311900) is (7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for (7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for (7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate is Cc1ccc2cnc(OS(=O)(=O)C(F)(F)F)nn12.
What is the InChIKey of (7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate?
The InChIKey is MZCHFRNDYQDOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O3S/c1-5-2-3-6-4-12-7(13-14(5)6)17-18(15,16)8(9,10)11/h2-4H,1H3.
What are the key properties of (7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate?
(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate has a molecular weight of 281.22 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 130311900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).