5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid

C11H8F3N3O3 — CID 106598489

IUPAC5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid
SMILESCn1cnc(Oc2ccc(C(F)(F)F)c(C(=O)O)c2)n1
InChIInChI=1S/C11H8F3N3O3/c1-17-5-15-10(16-17)20-6-2-3-8(11(12,13)14)7(4-6)9(18)19/h2-5H,1H3,(H,18,19)
InChIKeyQCIPOQFWESCDKM-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.32
Rot. Bonds3

About 5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid

5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid (PubChem CID 106598489) has the molecular formula C11H8F3N3O3 and a molecular weight of 287.20 g/mol. Its IUPAC name is 5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid
PubChem CID106598489
Molecular FormulaC11H8F3N3O3
Molecular Weight287.20 g/mol
Exact Mass287.05
IUPAC Name5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid
SMILESCn1cnc(Oc2ccc(C(F)(F)F)c(C(=O)O)c2)n1
InChIInChI=1S/C11H8F3N3O3/c1-17-5-15-10(16-17)20-6-2-3-8(11(12,13)14)7(4-6)9(18)19/h2-5H,1H3,(H,18,19)
InChIKeyQCIPOQFWESCDKM-UHFFFAOYSA-N
XLogP2.32
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(1-methyl-1,2,4-triazol-3-yl)oxy]benzoic acid
CID 106596756
5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-(trifluoromethyl)benzoic acid
CID 88743011
4-[4-[4,5-dicarboxy-2-(trifluoromethyl)phenoxy]phenoxy]-5-(trifluoromethyl)phthalic acid
CID 19782932
2-fluoro-4-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 107677517
2-chloro-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxybenzoic acid
CID 106502835
1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid
CID 106598525
2-fluoro-4-(5-methylpyrimidin-2-yl)oxybenzoic acid
CID 107677373
5-(propan-2-yloxymethyl)-2-(trifluoromethyl)benzoic acid
CID 117222030
4-(2-chlorophenoxy)-2-(trifluoromethyl)benzoic acid
CID 62703071
4-(2-methoxyethoxy)-2-(trifluoromethyl)benzoic acid
CID 62701897
2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidine-4-carboxylic acid
CID 107555049
5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221627

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid (CID 106598489) is 5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid is Cn1cnc(Oc2ccc(C(F)(F)F)c(C(=O)O)c2)n1.
What is the InChIKey of 5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid?
The InChIKey is QCIPOQFWESCDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O3/c1-17-5-15-10(16-17)20-6-2-3-8(11(12,13)14)7(4-6)9(18)19/h2-5H,1H3,(H,18,19).
What are the key properties of 5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid?
5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid has a molecular weight of 287.20 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 106598489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).