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

C10H7BrFN3O2 — CID 20565748

IUPAC2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1-n1cnnc1CBr
InChIInChI=1S/C10H7BrFN3O2/c11-4-9-14-13-5-15(9)8-2-1-6(12)3-7(8)10(16)17/h1-3,5H,4H2,(H,16,17)
InChIKeyOVKGZYDHTYPREA-UHFFFAOYSA-N
MW300.09 g/mol
LogP2.00
Rot. Bonds3

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

2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid (PubChem CID 20565748) has the molecular formula C10H7BrFN3O2 and a molecular weight of 300.09 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
PubChem CID20565748
Molecular FormulaC10H7BrFN3O2
Molecular Weight300.09 g/mol
Exact Mass298.97
IUPAC Name2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1-n1cnnc1CBr
InChIInChI=1S/C10H7BrFN3O2/c11-4-9-14-13-5-15(9)8-2-1-6(12)3-7(8)10(16)17/h1-3,5H,4H2,(H,16,17)
InChIKeyOVKGZYDHTYPREA-UHFFFAOYSA-N
XLogP2.00
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.09
LogP ≤ 52.00
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)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The IUPAC name of 2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid (CID 20565748) is 2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1-n1cnnc1CBr.
What is the InChIKey of 2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The InChIKey is OVKGZYDHTYPREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFN3O2/c11-4-9-14-13-5-15(9)8-2-1-6(12)3-7(8)10(16)17/h1-3,5H,4H2,(H,16,17).
What are the key properties of 2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid has a molecular weight of 300.09 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 20565748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).