1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C7H8F3N3O2S — CID 102642819

IUPAC1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCSCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C7H8F3N3O2S/c1-16-3-2-13-5(7(8,9)10)4(6(14)15)11-12-13/h2-3H2,1H3,(H,14,15)
InChIKeyXJJRXUOUWATEST-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.36
Rot. Bonds4

About 1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642819) has the molecular formula C7H8F3N3O2S and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642819
Molecular FormulaC7H8F3N3O2S
Molecular Weight255.22 g/mol
Exact Mass255.03
IUPAC Name1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCSCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C7H8F3N3O2S/c1-16-3-2-13-5(7(8,9)10)4(6(14)15)11-12-13/h2-3H2,1H3,(H,14,15)
InChIKeyXJJRXUOUWATEST-UHFFFAOYSA-N
XLogP1.36
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl-1H-1,2,3-triazole-4-carboxylic acid
CID 1201471
5-methyl-1-(propan-2-yl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054204
5-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 62054895
1-methyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71695482
5-(difluoromethyl)-1-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 71757344
1-ethyl-4-methyl-1H-1,2,3-triazole-5-carboxylic acid
CID 82416413
1-(Carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82202441
1-(2,2-difluoroethyl)-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
CID 62055759
3-(Carboxymethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 162414391
1-(propan-2-yl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71695480
1-ethyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71695481
1-(2-methoxyethyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 71697106

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642819) is 1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is CSCCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is XJJRXUOUWATEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2S/c1-16-3-2-13-5(7(8,9)10)4(6(14)15)11-12-13/h2-3H2,1H3,(H,14,15).
What are the key properties of 1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 255.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).