2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid

C12H12FN3O2 — CID 79050329

IUPAC2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
SMILESCc1cc(F)cc(-n2nnc(CC(=O)O)c2C)c1
InChIInChI=1S/C12H12FN3O2/c1-7-3-9(13)5-10(4-7)16-8(2)11(14-15-16)6-12(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyNZDGYUINVLZQEO-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.65
Rot. Bonds3

About 2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid

2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid (PubChem CID 79050329) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
PubChem CID79050329
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid
SMILESCc1cc(F)cc(-n2nnc(CC(=O)O)c2C)c1
InChIInChI=1S/C12H12FN3O2/c1-7-3-9(13)5-10(4-7)16-8(2)11(14-15-16)6-12(17)18/h3-5H,6H2,1-2H3,(H,17,18)
InChIKeyNZDGYUINVLZQEO-UHFFFAOYSA-N
XLogP1.65
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid (CID 79050329) is 2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid is Cc1cc(F)cc(-n2nnc(CC(=O)O)c2C)c1.
What is the InChIKey of 2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid?
The InChIKey is NZDGYUINVLZQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-7-3-9(13)5-10(4-7)16-8(2)11(14-15-16)6-12(17)18/h3-5H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid?
2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid has a molecular weight of 249.25 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-5-methylphenyl)-5-methyltriazol-4-yl]acetic acid is sourced from PubChem (CID 79050329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).