2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

C15H13FN4O — CID 90064151

IUPAC2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(F)ccn2nc([C@@H]2CCN2)n1-c1ccccc1
InChIInChI=1S/C15H13FN4O/c16-11-7-9-19-13(11)15(21)20(10-4-2-1-3-5-10)14(18-19)12-6-8-17-12/h1-5,7,9,12,17H,6,8H2/t12-/m0/s1
InChIKeyALFCMENCWSVNDV-LBPRGKRZSA-N
MW284.29 g/mol
LogP1.66
Rot. Bonds2

About 2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 90064151) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID90064151
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(F)ccn2nc([C@@H]2CCN2)n1-c1ccccc1
InChIInChI=1S/C15H13FN4O/c16-11-7-9-19-13(11)15(21)20(10-4-2-1-3-5-10)14(18-19)12-6-8-17-12/h1-5,7,9,12,17H,6,8H2/t12-/m0/s1
InChIKeyALFCMENCWSVNDV-LBPRGKRZSA-N
XLogP1.66
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 90064151) is 2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(F)ccn2nc([C@@H]2CCN2)n1-c1ccccc1.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is ALFCMENCWSVNDV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13FN4O/c16-11-7-9-19-13(11)15(21)20(10-4-2-1-3-5-10)14(18-19)12-6-8-17-12/h1-5,7,9,12,17H,6,8H2/t12-/m0/s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 284.29 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-azetidin-2-yl]-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 90064151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).