(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol

C12H12FN3O2 — CID 118068945

IUPAC(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol
SMILESC=C1O[C@@H](c2ccc3c(C)ncnn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C12H12FN3O2/c1-6-8-3-4-9(16(8)15-5-14-6)12-10(13)11(17)7(2)18-12/h3-5,10-12,17H,2H2,1H3/t10-,11-,12+/m1/s1
InChIKeyHUIGVICLRMHURP-UTUOFQBUSA-N
MW249.25 g/mol
LogP1.32
Rot. Bonds1

About (3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol

(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol (PubChem CID 118068945) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is (3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol.

Molecular Properties

Compound Name(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol
PubChem CID118068945
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol
SMILESC=C1O[C@@H](c2ccc3c(C)ncnn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C12H12FN3O2/c1-6-8-3-4-9(16(8)15-5-14-6)12-10(13)11(17)7(2)18-12/h3-5,10-12,17H,2H2,1H3/t10-,11-,12+/m1/s1
InChIKeyHUIGVICLRMHURP-UTUOFQBUSA-N
XLogP1.32
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol?
The IUPAC name of (3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol (CID 118068945) is (3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol.
What is the SMILES notation for (3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol?
The canonical SMILES for (3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol is C=C1O[C@@H](c2ccc3c(C)ncnn23)[C@H](F)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol?
The InChIKey is HUIGVICLRMHURP-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-6-8-3-4-9(16(8)15-5-14-6)12-10(13)11(17)7(2)18-12/h3-5,10-12,17H,2H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of (3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol?
(3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol has a molecular weight of 249.25 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-fluoro-2-methylidene-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-ol is sourced from PubChem (CID 118068945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).