2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C10H12FN3O — CID 137049006

IUPAC2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nn2c(F)ccc2c(=O)[nH]1
InChIInChI=1S/C10H12FN3O/c1-10(2,3)9-12-8(15)6-4-5-7(11)14(6)13-9/h4-5H,1-3H3,(H,12,13,15)
InChIKeyWYJKTURDILWOCO-UHFFFAOYSA-N
MW209.22 g/mol
LogP1.46
Rot. Bonds

About 2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049006) has the molecular formula C10H12FN3O and a molecular weight of 209.22 g/mol. Its IUPAC name is 2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049006
Molecular FormulaC10H12FN3O
Molecular Weight209.22 g/mol
Exact Mass209.10
IUPAC Name2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC(C)(C)c1nn2c(F)ccc2c(=O)[nH]1
InChIInChI=1S/C10H12FN3O/c1-10(2,3)9-12-8(15)6-4-5-7(11)14(6)13-9/h4-5H,1-3H3,(H,12,13,15)
InChIKeyWYJKTURDILWOCO-UHFFFAOYSA-N
XLogP1.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-3-(2-methylpropyl)-2-[(2S)-pyrrolidin-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445997
2-Cyclopentyl-7-fluoro-3-(2-methylpropyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445999
7-Fluoro-3-(2-methylpropyl)-2-pyrrolidin-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118468929
7-Fluoro-3-(2-methylpropyl)-2-(2-methylpyrrolidin-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 123329443
2-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135997975
7-Fluoropyrrolo[2,1-F][1,2,4]triazin-4(3H)-one
CID 136621414
4-(6,7-difluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)butanoic acid
CID 136930768
2-cyclopentyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136961332
7-fluoro-2-[(2S)-pyrrolidin-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136961333
5-fluoro-2-[(1S,3R)-3-fluorocyclopentyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 136961335
tert-butyl (2S)-2-(7-fluoro-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidine-1-carboxylate
CID 136994667
2-tert-butyl-6-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049020

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049006) is 2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CC(C)(C)c1nn2c(F)ccc2c(=O)[nH]1.
What is the InChIKey of 2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is WYJKTURDILWOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O/c1-10(2,3)9-12-8(15)6-4-5-7(11)14(6)13-9/h4-5H,1-3H3,(H,12,13,15).
What are the key properties of 2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 209.22 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-fluoro-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).