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

C16H12BrF2N7 — CID 134608308

IUPAC5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(c1cn(-c2ccc(F)cc2F)nn1)c1cc(Br)c2c(N)ncnn12
InChIInChI=1S/C16H12BrF2N7/c1-8(14-5-10(17)15-16(20)21-7-22-26(14)15)12-6-25(24-23-12)13-3-2-9(18)4-11(13)19/h2-8H,1H3,(H2,20,21,22)
InChIKeyOEARDVPXVXSZGX-UHFFFAOYSA-N
MW420.22 g/mol
LogP3.08
Rot. Bonds3

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

5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 134608308) has the molecular formula C16H12BrF2N7 and a molecular weight of 420.22 g/mol. Its IUPAC name is 5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID134608308
Molecular FormulaC16H12BrF2N7
Molecular Weight420.22 g/mol
Exact Mass419.03
IUPAC Name5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCC(c1cn(-c2ccc(F)cc2F)nn1)c1cc(Br)c2c(N)ncnn12
InChIInChI=1S/C16H12BrF2N7/c1-8(14-5-10(17)15-16(20)21-7-22-26(14)15)12-6-25(24-23-12)13-3-2-9(18)4-11(13)19/h2-8H,1H3,(H2,20,21,22)
InChIKeyOEARDVPXVXSZGX-UHFFFAOYSA-N
XLogP3.08
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 53.08
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]ethyl]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]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 134608308) is 5-bromo-7-[1-[1-(2,4-difluorophenyl)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-(2,4-difluorophenyl)triazol-4-yl]ethyl]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]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CC(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]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is OEARDVPXVXSZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2N7/c1-8(14-5-10(17)15-16(20)21-7-22-26(14)15)12-6-25(24-23-12)13-3-2-9(18)4-11(13)19/h2-8H,1H3,(H2,20,21,22).
What are the key properties of 5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 420.22 g/mol, XLogP of 3.08, 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-(2,4-difluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 134608308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).