[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol

C13H11BrN4O — CID 58529885

IUPAC[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol
SMILESNc1ncnn2c(-c3cccc(CO)c3)cc(Br)c12
InChIInChI=1S/C13H11BrN4O/c14-10-5-11(9-3-1-2-8(4-9)6-19)18-12(10)13(15)16-7-17-18/h1-5,7,19H,6H2,(H2,15,16,17)
InChIKeyOHELLQKFAUHMBO-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.23
Rot. Bonds2

About [3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol

[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol (PubChem CID 58529885) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is [3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol.

Molecular Properties

Compound Name[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol
PubChem CID58529885
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol
SMILESNc1ncnn2c(-c3cccc(CO)c3)cc(Br)c12
InChIInChI=1S/C13H11BrN4O/c14-10-5-11(9-3-1-2-8(4-9)6-19)18-12(10)13(15)16-7-17-18/h1-5,7,19H,6H2,(H2,15,16,17)
InChIKeyOHELLQKFAUHMBO-UHFFFAOYSA-N
XLogP2.23
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol?
The IUPAC name of [3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol (CID 58529885) is [3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol.
What is the SMILES notation for [3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol?
The canonical SMILES for [3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol is Nc1ncnn2c(-c3cccc(CO)c3)cc(Br)c12.
What is the InChIKey of [3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol?
The InChIKey is OHELLQKFAUHMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c14-10-5-11(9-3-1-2-8(4-9)6-19)18-12(10)13(15)16-7-17-18/h1-5,7,19H,6H2,(H2,15,16,17).
What are the key properties of [3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol?
[3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol has a molecular weight of 319.16 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)phenyl]methanol is sourced from PubChem (CID 58529885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).