[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate

C12H10F3N5O3S — CID 130311895

IUPAC[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
SMILESCc1cc(-c2cnn(C)c2)n2nc(OS(=O)(=O)C(F)(F)F)ncc12
InChIInChI=1S/C12H10F3N5O3S/c1-7-3-9(8-4-17-19(2)6-8)20-10(7)5-16-11(18-20)23-24(21,22)12(13,14)15/h3-6H,1-2H3
InChIKeyIRVYPYBJMHALMW-UHFFFAOYSA-N
MW361.31 g/mol
LogP1.67
Rot. Bonds3

About [5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate

[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate (PubChem CID 130311895) has the molecular formula C12H10F3N5O3S and a molecular weight of 361.31 g/mol. Its IUPAC name is [5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
PubChem CID130311895
Molecular FormulaC12H10F3N5O3S
Molecular Weight361.31 g/mol
Exact Mass361.05
IUPAC Name[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
SMILESCc1cc(-c2cnn(C)c2)n2nc(OS(=O)(=O)C(F)(F)F)ncc12
InChIInChI=1S/C12H10F3N5O3S/c1-7-3-9(8-4-17-19(2)6-8)20-10(7)5-16-11(18-20)23-24(21,22)12(13,14)15/h3-6H,1-2H3
InChIKeyIRVYPYBJMHALMW-UHFFFAOYSA-N
XLogP1.67
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 51.67
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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Related Compounds

(7-methylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate
CID 130311900
(7-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-2-yl) trifluoromethanesulfonate
CID 130311843
[1,3-dimethyl-5-[1-methyl-7-(1-methylpyrazol-4-yl)-2,3-dihydropyrido[3,4-b]pyrazin-4-yl]-2-oxoquinolin-7-yl] trifluoromethanesulfonate
CID 162753706
[7-(6-methoxy-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate
CID 86661684
7-ethyl-1'-ethylsulfonyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155869592
[3-(4-fluoro-2-propan-2-yloxyphenyl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl] trifluoromethanesulfonate
CID 172557613
6-bromo-2-(1-methylpyrazol-4-yl)-1-methylsulfonylpyrrolo[3,2-c]pyridine
CID 86706275
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
2-methoxy-4-methyl-5-(1-methylpyrazol-4-yl)benzoic acid
CID 146225350
ethyl 6-bromo-2-(1-methylpyrazol-4-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 86706316
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
N-(4-fluoro-3-methylphenyl)sulfonyl-1-methyl-3-(1-methylpyrazol-4-yl)pyrazole-4-carboxamide
CID 166233377

Frequently Asked Questions

What is the IUPAC name of [5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate (CID 130311895) is [5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate is Cc1cc(-c2cnn(C)c2)n2nc(OS(=O)(=O)C(F)(F)F)ncc12.
What is the InChIKey of [5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
The InChIKey is IRVYPYBJMHALMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O3S/c1-7-3-9(8-4-17-19(2)6-8)20-10(7)5-16-11(18-20)23-24(21,22)12(13,14)15/h3-6H,1-2H3.
What are the key properties of [5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate?
[5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate has a molecular weight of 361.31 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 130311895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).