5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

C11H8F3N3O2 — CID 2804089

IUPAC5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2/c1-6-9(10(18)19)15-16-17(6)8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H,18,19)
InChIKeyIRJLZHQBWAUKGA-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.29
Rot. Bonds2

About 5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (PubChem CID 2804089) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
PubChem CID2804089
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESCc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2/c1-6-9(10(18)19)15-16-17(6)8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H,18,19)
InChIKeyIRJLZHQBWAUKGA-UHFFFAOYSA-N
XLogP2.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (CID 2804089) is 5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is Cc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is IRJLZHQBWAUKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-6-9(10(18)19)15-16-17(6)8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H,18,19).
What are the key properties of 5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid has a molecular weight of 271.20 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 2804089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).