[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate

C13H9F3N4O4S — CID 86661684

IUPAC[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1
InChIInChI=1S/C13H9F3N4O4S/c1-23-11-5-2-8(6-17-11)10-4-3-9-7-18-12(19-20(9)10)24-25(21,22)13(14,15)16/h2-7H,1H3
InChIKeyHXYYJHSMIOWORY-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.03
Rot. Bonds4

About [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate

[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate (PubChem CID 86661684) has the molecular formula C13H9F3N4O4S and a molecular weight of 374.30 g/mol. Its IUPAC name is [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
PubChem CID86661684
Molecular FormulaC13H9F3N4O4S
Molecular Weight374.30 g/mol
Exact Mass374.03
IUPAC Name[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1
InChIInChI=1S/C13H9F3N4O4S/c1-23-11-5-2-8(6-17-11)10-4-3-9-7-18-12(19-20(9)10)24-25(21,22)13(14,15)16/h2-7H,1H3
InChIKeyHXYYJHSMIOWORY-UHFFFAOYSA-N
XLogP2.03
TPSA95.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate (CID 86661684) is [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate is COc1ccc(-c2ccc3cnc(OS(=O)(=O)C(F)(F)F)nn23)cn1.
What is the InChIKey of [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The InChIKey is HXYYJHSMIOWORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O4S/c1-23-11-5-2-8(6-17-11)10-4-3-9-7-18-12(19-20(9)10)24-25(21,22)13(14,15)16/h2-7H,1H3.
What are the key properties of [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate has a molecular weight of 374.30 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 86661684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).