2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid

C11H10FN3O2 — CID 43671507

IUPAC2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid
SMILESCc1ccc(F)cc1-n1nncc1CC(=O)O
InChIInChI=1S/C11H10FN3O2/c1-7-2-3-8(12)4-10(7)15-9(5-11(16)17)6-13-14-15/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyYIFFXECYSOFALF-UHFFFAOYSA-N
MW235.22 g/mol
LogP1.34
Rot. Bonds3

About 2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid

2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid (PubChem CID 43671507) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid
PubChem CID43671507
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid
SMILESCc1ccc(F)cc1-n1nncc1CC(=O)O
InChIInChI=1S/C11H10FN3O2/c1-7-2-3-8(12)4-10(7)15-9(5-11(16)17)6-13-14-15/h2-4,6H,5H2,1H3,(H,16,17)
InChIKeyYIFFXECYSOFALF-UHFFFAOYSA-N
XLogP1.34
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid (CID 43671507) is 2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid is Cc1ccc(F)cc1-n1nncc1CC(=O)O.
What is the InChIKey of 2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid?
The InChIKey is YIFFXECYSOFALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-7-2-3-8(12)4-10(7)15-9(5-11(16)17)6-13-14-15/h2-4,6H,5H2,1H3,(H,16,17).
What are the key properties of 2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid?
2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid has a molecular weight of 235.22 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-fluoro-2-methylphenyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 43671507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).