1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid

C12H8BrF2N3O2 — CID 43347815

IUPAC1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2c(F)cc(F)cc2Br)c1C1CC1
InChIInChI=1S/C12H8BrF2N3O2/c13-7-3-6(14)4-8(15)11(7)18-10(5-1-2-5)9(12(19)20)16-17-18/h3-5H,1-2H2,(H,19,20)
InChIKeyCBWJJCSMDHQATP-UHFFFAOYSA-N
MW344.12 g/mol
LogP2.88
Rot. Bonds3

About 1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid

1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid (PubChem CID 43347815) has the molecular formula C12H8BrF2N3O2 and a molecular weight of 344.12 g/mol. Its IUPAC name is 1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid
PubChem CID43347815
Molecular FormulaC12H8BrF2N3O2
Molecular Weight344.12 g/mol
Exact Mass342.98
IUPAC Name1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2c(F)cc(F)cc2Br)c1C1CC1
InChIInChI=1S/C12H8BrF2N3O2/c13-7-3-6(14)4-8(15)11(7)18-10(5-1-2-5)9(12(19)20)16-17-18/h3-5H,1-2H2,(H,19,20)
InChIKeyCBWJJCSMDHQATP-UHFFFAOYSA-N
XLogP2.88
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.12
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid (CID 43347815) is 1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2c(F)cc(F)cc2Br)c1C1CC1.
What is the InChIKey of 1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid?
The InChIKey is CBWJJCSMDHQATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2N3O2/c13-7-3-6(14)4-8(15)11(7)18-10(5-1-2-5)9(12(19)20)16-17-18/h3-5H,1-2H2,(H,19,20).
What are the key properties of 1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid?
1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid has a molecular weight of 344.12 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-difluorophenyl)-5-cyclopropyltriazole-4-carboxylic acid is sourced from PubChem (CID 43347815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).