1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid

C13H13BrFN3O2 — CID 43555831

IUPAC1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1-c1cc(Br)ccc1F
InChIInChI=1S/C13H13BrFN3O2/c1-13(2,3)11-10(12(19)20)16-17-18(11)9-6-7(14)4-5-8(9)15/h4-6H,1-3H3,(H,19,20)
InChIKeyCRSYIQJZVJDECS-UHFFFAOYSA-N
MW342.17 g/mol
LogP3.16
Rot. Bonds2

About 1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid

1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid (PubChem CID 43555831) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid
PubChem CID43555831
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid
SMILESCC(C)(C)c1c(C(=O)O)nnn1-c1cc(Br)ccc1F
InChIInChI=1S/C13H13BrFN3O2/c1-13(2,3)11-10(12(19)20)16-17-18(11)9-6-7(14)4-5-8(9)15/h4-6H,1-3H3,(H,19,20)
InChIKeyCRSYIQJZVJDECS-UHFFFAOYSA-N
XLogP3.16
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-1-(2,5-difluorophenyl)triazole-4-carboxylic acid
CID 43173558
5-tert-butyl-1-(2,4-dibromophenyl)triazole-4-carboxylic acid
CID 61474653
5-tert-butyl-1-(4-chloro-2-fluorophenyl)triazole-4-carboxylic acid
CID 43142111
1-(3-bromophenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 43325160
1-(2,5-dibromophenyl)-5-methyltriazole-4-carboxylic acid
CID 54955788
1-(3-bromo-4-methylphenyl)-5-tert-butyltriazole-4-carboxylic acid
CID 63334289
1-(5-bromo-2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43556030
1-(5-bromo-2-fluorophenyl)-4-hydroxypyrazole-3-carboxylic acid
CID 43555963
1-(5-bromo-2,4-difluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 102854095
4-bromo-5-tert-butyl-1-(2,4-difluorophenyl)pyrazole-3-carboxylic acid
CID 62875969
5-ethyl-1-(2-fluoro-5-nitrophenyl)triazole-4-carboxylic acid
CID 43381065
1-(5-bromo-2,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 102854092

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid (CID 43555831) is 1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid is CC(C)(C)c1c(C(=O)O)nnn1-c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid?
The InChIKey is CRSYIQJZVJDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-13(2,3)11-10(12(19)20)16-17-18(11)9-6-7(14)4-5-8(9)15/h4-6H,1-3H3,(H,19,20).
What are the key properties of 1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid?
1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid has a molecular weight of 342.17 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-5-tert-butyltriazole-4-carboxylic acid is sourced from PubChem (CID 43555831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).