2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol

C13H11BrN4O — CID 58584604

IUPAC2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol
SMILESCc1ccc2c(Nc3ccc(Br)c(O)c3)ncnn12
InChIInChI=1S/C13H11BrN4O/c1-8-2-5-11-13(15-7-16-18(8)11)17-9-3-4-10(14)12(19)6-9/h2-7,19H,1H3,(H,15,16,17)
InChIKeySXWIAVAJTVKZNG-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.25
Rot. Bonds2

About 2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol

2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol (PubChem CID 58584604) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is 2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol.

Molecular Properties

Compound Name2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol
PubChem CID58584604
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC Name2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol
SMILESCc1ccc2c(Nc3ccc(Br)c(O)c3)ncnn12
InChIInChI=1S/C13H11BrN4O/c1-8-2-5-11-13(15-7-16-18(8)11)17-9-3-4-10(14)12(19)6-9/h2-7,19H,1H3,(H,15,16,17)
InChIKeySXWIAVAJTVKZNG-UHFFFAOYSA-N
XLogP3.25
TPSA62.45 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 ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol?
The IUPAC name of 2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol (CID 58584604) is 2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol.
What is the SMILES notation for 2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol?
The canonical SMILES for 2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol is Cc1ccc2c(Nc3ccc(Br)c(O)c3)ncnn12.
What is the InChIKey of 2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol?
The InChIKey is SXWIAVAJTVKZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c1-8-2-5-11-13(15-7-16-18(8)11)17-9-3-4-10(14)12(19)6-9/h2-7,19H,1H3,(H,15,16,17).
What are the key properties of 2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol?
2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol has a molecular weight of 319.16 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(7-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]phenol is sourced from PubChem (CID 58584604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).