1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid

C12H9BrFN5O2 — CID 107532879

IUPAC1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid
SMILESN#Cc1ccc(NCCn2cc(C(=O)O)nn2)c(F)c1Br
InChIInChI=1S/C12H9BrFN5O2/c13-10-7(5-15)1-2-8(11(10)14)16-3-4-19-6-9(12(20)21)17-18-19/h1-2,6,16H,3-4H2,(H,20,21)
InChIKeyKXCOEZQBPWXPEJ-UHFFFAOYSA-N
MW354.14 g/mol
LogP1.86
Rot. Bonds5

About 1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid

1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid (PubChem CID 107532879) has the molecular formula C12H9BrFN5O2 and a molecular weight of 354.14 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid
PubChem CID107532879
Molecular FormulaC12H9BrFN5O2
Molecular Weight354.14 g/mol
Exact Mass352.99
IUPAC Name1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid
SMILESN#Cc1ccc(NCCn2cc(C(=O)O)nn2)c(F)c1Br
InChIInChI=1S/C12H9BrFN5O2/c13-10-7(5-15)1-2-8(11(10)14)16-3-4-19-6-9(12(20)21)17-18-19/h1-2,6,16H,3-4H2,(H,20,21)
InChIKeyKXCOEZQBPWXPEJ-UHFFFAOYSA-N
XLogP1.86
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid (CID 107532879) is 1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid is N#Cc1ccc(NCCn2cc(C(=O)O)nn2)c(F)c1Br.
What is the InChIKey of 1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid?
The InChIKey is KXCOEZQBPWXPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5O2/c13-10-7(5-15)1-2-8(11(10)14)16-3-4-19-6-9(12(20)21)17-18-19/h1-2,6,16H,3-4H2,(H,20,21).
What are the key properties of 1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid?
1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid has a molecular weight of 354.14 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 107532879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).