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

C8H10F3N3O4S — CID 102642686

IUPAC1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H10F3N3O4S/c1-2-19(17,18)4-3-14-6(8(9,10)11)5(7(15)16)12-13-14/h2-4H2,1H3,(H,15,16)
InChIKeyNPBDMBFWJMPCHB-UHFFFAOYSA-N
MW301.25 g/mol
LogP0.43
Rot. Bonds5

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

1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642686) has the molecular formula C8H10F3N3O4S and a molecular weight of 301.25 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642686
Molecular FormulaC8H10F3N3O4S
Molecular Weight301.25 g/mol
Exact Mass301.03
IUPAC Name1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C8H10F3N3O4S/c1-2-19(17,18)4-3-14-6(8(9,10)11)5(7(15)16)12-13-14/h2-4H2,1H3,(H,15,16)
InChIKeyNPBDMBFWJMPCHB-UHFFFAOYSA-N
XLogP0.43
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5,5-dioxo-4H,6H,7H-5lambda6-[1,2,3]triazolo[4,3-c][1,4]thiazine-3-carboxylic acid
CID 84682471
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-propyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 82204868
5-Methyl-1-(3,3,3-trifluoropropyl)triazole-4-carboxylic acid
CID 64565122
1-butyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 82205264
1-(2-methylpropyl)-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 82208536
1-(2-Carboxyethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 82209030
1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 102642678
1-(2-Ethylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642812
1-[2-(Methylthio)ethyl]-5-(trifluoromethyl)-1h-1,2,3-triazole-4-carboxylic acid
CID 102642819
1-(3-Methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642866

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642686) is 1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is CCS(=O)(=O)CCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is NPBDMBFWJMPCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O4S/c1-2-19(17,18)4-3-14-6(8(9,10)11)5(7(15)16)12-13-14/h2-4H2,1H3,(H,15,16).
What are the key properties of 1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 301.25 g/mol, XLogP of 0.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).