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

C10H7ClFN3O2 — CID 20565723

IUPAC2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1-n1cnnc1CCl
InChIInChI=1S/C10H7ClFN3O2/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)
InChIKeyXVEVVXHZQKDOEO-UHFFFAOYSA-N
MW255.64 g/mol
LogP1.84
Rot. Bonds3

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

2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid (PubChem CID 20565723) has the molecular formula C10H7ClFN3O2 and a molecular weight of 255.64 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
PubChem CID20565723
Molecular FormulaC10H7ClFN3O2
Molecular Weight255.64 g/mol
Exact Mass255.02
IUPAC Name2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)ccc1-n1cnnc1CCl
InChIInChI=1S/C10H7ClFN3O2/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)
InChIKeyXVEVVXHZQKDOEO-UHFFFAOYSA-N
XLogP1.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.64
LogP ≤ 51.84
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-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid
CID 20565790
2-(benzimidazol-1-yl)-5-fluorobenzoic acid
CID 43313103
(2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
CID 21488592
5-fluoro-2-pyrrol-1-ylbenzoic acid
CID 24700120
5-chloro-2-[5-(chloromethyl)tetrazol-1-yl]benzoic acid
CID 11961946
5-fluoro-2-thiomorpholin-4-ylbenzoic acid
CID 171782891
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid
CID 103499583
5-bromo-2-[3-(chloromethyl)-5-ethyl-1,2,4-triazol-4-yl]benzoic acid
CID 20565773
2-(2-ethylimidazol-1-yl)-5-fluorobenzamide
CID 63810233
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The IUPAC name of 2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid (CID 20565723) is 2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid is O=C(O)c1cc(F)ccc1-n1cnnc1CCl.
What is the InChIKey of 2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
The InChIKey is XVEVVXHZQKDOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3O2/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-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid?
2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid has a molecular weight of 255.64 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid is sourced from PubChem (CID 20565723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).