5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid

C12H11BrClN3O2 — CID 20565773

IUPAC5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid
SMILESCCc1nnc(CCl)n1-c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H11BrClN3O2/c1-2-10-15-16-11(6-14)17(10)9-4-3-7(13)5-8(9)12(18)19/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyOGNSYCUEODVGOT-UHFFFAOYSA-N
MW344.60 g/mol
LogP3.03
Rot. Bonds4

About 5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid

5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid (PubChem CID 20565773) has the molecular formula C12H11BrClN3O2 and a molecular weight of 344.60 g/mol. Its IUPAC name is 5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid
PubChem CID20565773
Molecular FormulaC12H11BrClN3O2
Molecular Weight344.60 g/mol
Exact Mass342.97
IUPAC Name5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid
SMILESCCc1nnc(CCl)n1-c1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H11BrClN3O2/c1-2-10-15-16-11(6-14)17(10)9-4-3-7(13)5-8(9)12(18)19/h3-5H,2,6H2,1H3,(H,18,19)
InChIKeyOGNSYCUEODVGOT-UHFFFAOYSA-N
XLogP3.03
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3,5-diethylpyrazol-1-yl)benzoic acid
CID 114896077
[5-bromo-2-[3-[(dimethylamino)methyl]-5-ethyl-1,2,4-triazol-4-yl]phenyl]-pyridin-2-ylmethanone
CID 15585262
4-(5-bromo-2-methylphenyl)-3-chloro-5-ethyl-1,2,4-triazole
CID 63385182
2-[3-(ethoxymethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid
CID 20565812
2-[[4-(5-bromo-2-fluorophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43555900
5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid
CID 114896062
5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
CID 107410293
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 114895756
5-bromo-2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)benzoic acid
CID 114896035
3-(chloromethyl)-4-(2,5-dimethoxyphenyl)-5-ethyl-1,2,4-triazole
CID 83968202
3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
CID 83968054

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid?
The IUPAC name of 5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid (CID 20565773) is 5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid.
What is the SMILES notation for 5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid?
The canonical SMILES for 5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid is CCc1nnc(CCl)n1-c1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid?
The InChIKey is OGNSYCUEODVGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O2/c1-2-10-15-16-11(6-14)17(10)9-4-3-7(13)5-8(9)12(18)19/h3-5H,2,6H2,1H3,(H,18,19).
What are the key properties of 5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid?
5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid has a molecular weight of 344.60 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid is sourced from PubChem (CID 20565773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).