1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C9H12F3N3O4S — CID 102642909

IUPAC1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H12F3N3O4S/c1-2-20(18,19)5-3-4-15-7(9(10,11)12)6(8(16)17)13-14-15/h2-5H2,1H3,(H,16,17)
InChIKeyPKEOOWHBXUWVBM-UHFFFAOYSA-N
MW315.27 g/mol
LogP0.82
Rot. Bonds6

About 1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642909) has the molecular formula C9H12F3N3O4S and a molecular weight of 315.27 g/mol. Its IUPAC name is 1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642909
Molecular FormulaC9H12F3N3O4S
Molecular Weight315.27 g/mol
Exact Mass315.05
IUPAC Name1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCCS(=O)(=O)CCCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C9H12F3N3O4S/c1-2-20(18,19)5-3-4-15-7(9(10,11)12)6(8(16)17)13-14-15/h2-5H2,1H3,(H,16,17)
InChIKeyPKEOOWHBXUWVBM-UHFFFAOYSA-N
XLogP0.82
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 50.82
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-propyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 82204868
1-butyl-5-(trifluoromethyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 82205264
1-(2-Ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642686
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
1-(4-Hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642895
1-[2-(3-Amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644563
5-(Difluoromethyl)-1-(2-ethylsulfanylethyl)triazole-4-carboxylic acid
CID 102644637
5-(Difluoromethyl)-1-(2-methylsulfanylethyl)triazole-4-carboxylic acid
CID 102644648
5-(Difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid
CID 102644716

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642909) is 1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is CCS(=O)(=O)CCCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is PKEOOWHBXUWVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O4S/c1-2-20(18,19)5-3-4-15-7(9(10,11)12)6(8(16)17)13-14-15/h2-5H2,1H3,(H,16,17).
What are the key properties of 1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 315.27 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).