1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol

C15H14F2N4O2 — CID 71187115

IUPAC1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol
SMILESCC(O)c1cc(-c2cc(F)c(CO)c(F)c2)c2c(N)ncnn12
InChIInChI=1S/C15H14F2N4O2/c1-7(23)13-4-9(14-15(18)19-6-20-21(13)14)8-2-11(16)10(5-22)12(17)3-8/h2-4,6-7,22-23H,5H2,1H3,(H2,18,19,20)
InChIKeyNNJNFOJAJSCTDY-UHFFFAOYSA-N
MW320.30 g/mol
LogP1.80
Rot. Bonds3

About 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol

1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol (PubChem CID 71187115) has the molecular formula C15H14F2N4O2 and a molecular weight of 320.30 g/mol. Its IUPAC name is 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol.

Molecular Properties

Compound Name1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol
PubChem CID71187115
Molecular FormulaC15H14F2N4O2
Molecular Weight320.30 g/mol
Exact Mass320.11
IUPAC Name1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol
SMILESCC(O)c1cc(-c2cc(F)c(CO)c(F)c2)c2c(N)ncnn12
InChIInChI=1S/C15H14F2N4O2/c1-7(23)13-4-9(14-15(18)19-6-20-21(13)14)8-2-11(16)10(5-22)12(17)3-8/h2-4,6-7,22-23H,5H2,1H3,(H2,18,19,20)
InChIKeyNNJNFOJAJSCTDY-UHFFFAOYSA-N
XLogP1.80
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol?
The IUPAC name of 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol (CID 71187115) is 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol.
What is the SMILES notation for 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol?
The canonical SMILES for 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol is CC(O)c1cc(-c2cc(F)c(CO)c(F)c2)c2c(N)ncnn12.
What is the InChIKey of 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol?
The InChIKey is NNJNFOJAJSCTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O2/c1-7(23)13-4-9(14-15(18)19-6-20-21(13)14)8-2-11(16)10(5-22)12(17)3-8/h2-4,6-7,22-23H,5H2,1H3,(H2,18,19,20).
What are the key properties of 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol?
1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol has a molecular weight of 320.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-[3,5-difluoro-4-(hydroxymethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]ethanol is sourced from PubChem (CID 71187115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).