2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid

C11H9BrFN3O2 — CID 20565759

IUPAC2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
SMILESCc1nnc(CBr)n1-c1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H9BrFN3O2/c1-6-14-15-10(5-12)16(6)9-3-2-7(13)4-8(9)11(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKeyUGZMTIVKIKGYKJ-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.31
Rot. Bonds3

About 2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid

2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid (PubChem CID 20565759) has the molecular formula C11H9BrFN3O2 and a molecular weight of 314.11 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
PubChem CID20565759
Molecular FormulaC11H9BrFN3O2
Molecular Weight314.11 g/mol
Exact Mass312.99
IUPAC Name2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
SMILESCc1nnc(CBr)n1-c1ccc(F)cc1C(=O)O
InChIInChI=1S/C11H9BrFN3O2/c1-6-14-15-10(5-12)16(6)9-3-2-7(13)4-8(9)11(17)18/h2-4H,5H2,1H3,(H,17,18)
InChIKeyUGZMTIVKIKGYKJ-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The IUPAC name of 2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid (CID 20565759) is 2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid is Cc1nnc(CBr)n1-c1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The InChIKey is UGZMTIVKIKGYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O2/c1-6-14-15-10(5-12)16(6)9-3-2-7(13)4-8(9)11(17)18/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid has a molecular weight of 314.11 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-5-methyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 20565759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).