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

C17H14BrF2N7 — CID 134608203

IUPAC5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC(c1cn(-c2ccc(F)cc2F)nn1)c1cc(Br)c2c(N)ncnn12
InChIInChI=1S/C17H14BrF2N7/c1-2-10(15-6-11(18)16-17(21)22-8-23-27(15)16)13-7-26(25-24-13)14-4-3-9(19)5-12(14)20/h3-8,10H,2H2,1H3,(H2,21,22,23)
InChIKeyDMXTWCACJVDZOK-UHFFFAOYSA-N
MW434.25 g/mol
LogP3.47
Rot. Bonds4

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

5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 134608203) has the molecular formula C17H14BrF2N7 and a molecular weight of 434.25 g/mol. Its IUPAC name is 5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID134608203
Molecular FormulaC17H14BrF2N7
Molecular Weight434.25 g/mol
Exact Mass433.05
IUPAC Name5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCC(c1cn(-c2ccc(F)cc2F)nn1)c1cc(Br)c2c(N)ncnn12
InChIInChI=1S/C17H14BrF2N7/c1-2-10(15-6-11(18)16-17(21)22-8-23-27(15)16)13-7-26(25-24-13)14-4-3-9(19)5-12(14)20/h3-8,10H,2H2,1H3,(H2,21,22,23)
InChIKeyDMXTWCACJVDZOK-UHFFFAOYSA-N
XLogP3.47
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.25
LogP ≤ 53.47
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-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 134608203) is 5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCC(c1cn(-c2ccc(F)cc2F)nn1)c1cc(Br)c2c(N)ncnn12.
What is the InChIKey of 5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is DMXTWCACJVDZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N7/c1-2-10(15-6-11(18)16-17(21)22-8-23-27(15)16)13-7-26(25-24-13)14-4-3-9(19)5-12(14)20/h3-8,10H,2H2,1H3,(H2,21,22,23).
What are the key properties of 5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 434.25 g/mol, XLogP of 3.47, 4 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-(2,4-difluorophenyl)triazol-4-yl]propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 134608203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).