5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C16H13BrFN7 — CID 134608168

IUPAC5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(c1cn(-c2ccccc2F)nn1)c1cc(Br)c2c(N)ncnn12
InChIInChI=1S/C16H13BrFN7/c1-9(14-6-10(17)15-16(19)20-8-21-25(14)15)12-7-24(23-22-12)13-5-3-2-4-11(13)18/h2-9H,1H3,(H2,19,20,21)
InChIKeyYATPXFFRKJSOHN-UHFFFAOYSA-N
MW402.23 g/mol
LogP2.95
Rot. Bonds3

About 5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 134608168) has the molecular formula C16H13BrFN7 and a molecular weight of 402.23 g/mol. Its IUPAC name is 5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID134608168
Molecular FormulaC16H13BrFN7
Molecular Weight402.23 g/mol
Exact Mass401.04
IUPAC Name5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(c1cn(-c2ccccc2F)nn1)c1cc(Br)c2c(N)ncnn12
InChIInChI=1S/C16H13BrFN7/c1-9(14-6-10(17)15-16(19)20-8-21-25(14)15)12-7-24(23-22-12)13-5-3-2-4-11(13)18/h2-9H,1H3,(H2,19,20,21)
InChIKeyYATPXFFRKJSOHN-UHFFFAOYSA-N
XLogP2.95
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 134608168) is 5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(c1cn(-c2ccccc2F)nn1)c1cc(Br)c2c(N)ncnn12.
What is the InChIKey of 5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is YATPXFFRKJSOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFN7/c1-9(14-6-10(17)15-16(19)20-8-21-25(14)15)12-7-24(23-22-12)13-5-3-2-4-11(13)18/h2-9H,1H3,(H2,19,20,21).
What are the key properties of 5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 402.23 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 134608168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).