2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid

C₁₁H₉ClFN₃O₂ — CID 155789577

About 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid

2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid (PubChem CID 155789577) has the molecular formula C₁₁H₉ClFN₃O₂ and a molecular weight of 269.66 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid
• PubChem CID: 155789577
• Molecular Formula: C₁₁H₉ClFN₃O₂
• Molecular Weight: 269.66 g/mol
• Exact Mass: 269.04
• IUPAC Name: 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid
• SMILES: Cn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)O
• InChI: InChI=1S/C11H9ClFN3O2/c1-16-9(5-10(17)18)14-11(15-16)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,17,18)
• InChIKey: HLYJUMJVSBDQBK-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	269.66
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid?

The IUPAC name of 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid (CID 155789577) is 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid.

What is the SMILES notation for 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid?

The canonical SMILES for 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid is Cn1nc(-c2ccc(Cl)c(F)c2)nc1CC(=O)O.

What is the InChIKey of 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid?

The InChIKey is HLYJUMJVSBDQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3O2/c1-16-9(5-10(17)18)14-11(15-16)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,17,18).

What are the key properties of 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid?

2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid has a molecular weight of 269.66 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-chloro-3-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]acetic acid is sourced from PubChem (CID 155789577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155789577 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.