1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

C11H8F3N3O2 — CID 66475268

IUPAC1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1-n1cc(C(=O)O)nn1
InChIInChI=1S/C11H8F3N3O2/c1-6-2-3-7(11(12,13)14)4-9(6)17-5-8(10(18)19)15-16-17/h2-5H,1H3,(H,18,19)
InChIKeyDCLOAXXHPURVRS-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.29
Rot. Bonds2

About 1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid

1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (PubChem CID 66475268) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
PubChem CID66475268
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1-n1cc(C(=O)O)nn1
InChIInChI=1S/C11H8F3N3O2/c1-6-2-3-7(11(12,13)14)4-9(6)17-5-8(10(18)19)15-16-17/h2-5H,1H3,(H,18,19)
InChIKeyDCLOAXXHPURVRS-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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Related Compounds

2-[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
CID 66476996
4-hydroxy-1-[2-methyl-5-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid
CID 66477568
ethane;[1-[2-methyl-5-(trifluoromethyl)phenyl]triazol-4-yl] thiohypoiodite
CID 145268105
1-(2,4-dimethyl-5-nitrophenyl)triazole-4-carboxylic acid
CID 104757841
4-methyl-3-(4-prop-2-enoxycarbonyltriazol-1-yl)benzoic acid
CID 67023944
[1-(3-fluoro-2-methylphenyl)triazol-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 167803104
1-[2-iodo-5-(trifluoromethyl)phenyl]-4-methyltriazole
CID 135196557
4-methyl-3-[4-(1-phenylethylcarbamoyl)triazol-1-yl]benzoic acid
CID 67019940
4-methyl-3-[4-(4-methylphenyl)triazol-1-yl]benzoic acid
CID 82369930
1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 112708353
2-[4-[6-[1-[2-carboxy-5-(trifluoromethyl)phenyl]triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-4-(trifluoromethyl)benzoic acid
CID 177154904
ethyl 1-(5-chloro-2-methylphenyl)triazole-4-carboxylate
CID 122241259

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid (CID 66475268) is 1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is Cc1ccc(C(F)(F)F)cc1-n1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
The InChIKey is DCLOAXXHPURVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-6-2-3-7(11(12,13)14)4-9(6)17-5-8(10(18)19)15-16-17/h2-5H,1H3,(H,18,19).
What are the key properties of 1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid?
1-[2-methyl-5-(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 1-[2-methyl-5-(trifluoromethyl)phenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66475268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).