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

C12H11BrFN3O2 — CID 20565800

IUPAC2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
SMILESCCc1nnc(CBr)n1-c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H11BrFN3O2/c1-2-10-15-16-11(6-13)17(10)9-4-3-7(14)5-8(9)12(18)19/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyBWTXRRKURXLMND-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.56
Rot. Bonds4

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

2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid (PubChem CID 20565800) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
PubChem CID20565800
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Name2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
SMILESCCc1nnc(CBr)n1-c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H11BrFN3O2/c1-2-10-15-16-11(6-13)17(10)9-4-3-7(14)5-8(9)12(18)19/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyBWTXRRKURXLMND-UHFFFAOYSA-N
XLogP2.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.56
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-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The IUPAC name of 2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid (CID 20565800) is 2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid is CCc1nnc(CBr)n1-c1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The InChIKey is BWTXRRKURXLMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-2-10-15-16-11(6-13)17(10)9-4-3-7(14)5-8(9)12(18)19/h3-5H,2,6H2,1H3,(H,18,19).
What are the key properties of 2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid has a molecular weight of 328.14 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-5-ethyl-1,2,4-triazol-4-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 20565800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).