2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid

C12H11F2N3O3 — CID 72894366

IUPAC2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid
SMILESCOc1ccc(F)c(F)c1-c1nc(C)nn1CC(=O)O
InChIInChI=1S/C12H11F2N3O3/c1-6-15-12(17(16-6)5-9(18)19)10-8(20-2)4-3-7(13)11(10)14/h3-4H,5H2,1-2H3,(H,18,19)
InChIKeyLSMHCHQYSAQGEX-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.62
Rot. Bonds4

About 2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid

2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid (PubChem CID 72894366) has the molecular formula C12H11F2N3O3 and a molecular weight of 283.23 g/mol. Its IUPAC name is 2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid
PubChem CID72894366
Molecular FormulaC12H11F2N3O3
Molecular Weight283.23 g/mol
Exact Mass283.08
IUPAC Name2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid
SMILESCOc1ccc(F)c(F)c1-c1nc(C)nn1CC(=O)O
InChIInChI=1S/C12H11F2N3O3/c1-6-15-12(17(16-6)5-9(18)19)10-8(20-2)4-3-7(13)11(10)14/h3-4H,5H2,1-2H3,(H,18,19)
InChIKeyLSMHCHQYSAQGEX-UHFFFAOYSA-N
XLogP1.62
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid (CID 72894366) is 2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid is COc1ccc(F)c(F)c1-c1nc(C)nn1CC(=O)O.
What is the InChIKey of 2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is LSMHCHQYSAQGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O3/c1-6-15-12(17(16-6)5-9(18)19)10-8(20-2)4-3-7(13)11(10)14/h3-4H,5H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid?
2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 283.23 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-difluoro-6-methoxyphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 72894366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).