2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid

C11H9BrFN3O2 — CID 43671475

IUPAC2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)nnn1-c1ccc(Br)cc1F
InChIInChI=1S/C11H9BrFN3O2/c1-6-9(5-11(17)18)14-15-16(6)10-3-2-7(12)4-8(10)13/h2-4H,5H2,1H3,(H,17,18)
InChIKeyILBVVMOTXTVBNO-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.10
Rot. Bonds3

About 2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid

2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid (PubChem CID 43671475) has the molecular formula C11H9BrFN3O2 and a molecular weight of 314.11 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid
PubChem CID43671475
Molecular FormulaC11H9BrFN3O2
Molecular Weight314.11 g/mol
Exact Mass312.99
IUPAC Name2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid
SMILESCc1c(CC(=O)O)nnn1-c1ccc(Br)cc1F
InChIInChI=1S/C11H9BrFN3O2/c1-6-9(5-11(17)18)14-15-16(6)10-3-2-7(12)4-8(10)13/h2-4H,5H2,1H3,(H,17,18)
InChIKeyILBVVMOTXTVBNO-UHFFFAOYSA-N
XLogP2.10
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671469
2-[1-(5-bromo-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43806751
2-[1-(2-chloro-4-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 112734696
2-[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]acetic acid
CID 43671455
2-[1-(2-ethylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671428
2-[1-(4-bromo-2-fluorophenyl)triazol-4-yl]acetic acid
CID 107461136
2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 79050329
2-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]acetic acid
CID 43671444
1-(4-bromo-2-fluorophenyl)-5-methyltetrazole
CID 43617296
2-[1-(2,6-dichlorophenyl)-5-methyltriazol-4-yl]acetic acid
CID 65499842
1-(4-bromo-2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxylic acid
CID 43363464
2-[5-(5-bromo-2-fluorophenyl)-1,4-dimethylpyrazol-3-yl]acetic acid
CID 84607458

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid (CID 43671475) is 2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid is Cc1c(CC(=O)O)nnn1-c1ccc(Br)cc1F.
What is the InChIKey of 2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid?
The InChIKey is ILBVVMOTXTVBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O2/c1-6-9(5-11(17)18)14-15-16(6)10-3-2-7(12)4-8(10)13/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid?
2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid has a molecular weight of 314.11 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]acetic acid is sourced from PubChem (CID 43671475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).