1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C8H8F3N3O5S — CID 102642895

IUPAC1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CS(=O)(=O)CC2O)c1C(F)(F)F
InChIInChI=1S/C8H8F3N3O5S/c9-8(10,11)6-5(7(16)17)12-13-14(6)3-1-20(18,19)2-4(3)15/h3-4,15H,1-2H2,(H,16,17)
InChIKeyPKVQHGPWMPMPQH-UHFFFAOYSA-N
MW315.23 g/mol
LogP-0.67
Rot. Bonds2

About 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid

1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 102642895) has the molecular formula C8H8F3N3O5S and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID102642895
Molecular FormulaC8H8F3N3O5S
Molecular Weight315.23 g/mol
Exact Mass315.01
IUPAC Name1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(C2CS(=O)(=O)CC2O)c1C(F)(F)F
InChIInChI=1S/C8H8F3N3O5S/c9-8(10,11)6-5(7(16)17)12-13-14(6)3-1-20(18,19)2-4(3)15/h3-4,15H,1-2H2,(H,16,17)
InChIKeyPKVQHGPWMPMPQH-UHFFFAOYSA-N
XLogP-0.67
TPSA122.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-Ethylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642686
1-(2-Ethylsulfanylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642812
1-(3-Methylsulfanylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642866
1-(3-Ethylsulfonylpropyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
CID 102642909
1-[2-(3-Amino-3-oxopropyl)sulfonylethyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644563
5-(Difluoromethyl)-1-(3-ethylsulfanylpropyl)triazole-4-carboxylic acid
CID 102644716
5-(Difluoromethyl)-1-(3-methylsulfonylcyclohexyl)triazole-4-carboxylic acid
CID 102644720
5-(Difluoromethyl)-1-(3-methylsulfonylpropyl)triazole-4-carboxylic acid
CID 102644724
5-(Difluoromethyl)-1-(2-methylsulfonylethyl)triazole-4-carboxylic acid
CID 102644759
5-(Difluoromethyl)-1-(3-ethylsulfonylpropyl)triazole-4-carboxylic acid
CID 102644773
Ethyl 5-(difluoromethyl)-1-(1,1-dioxothiolan-3-yl)triazole-4-carboxylate
CID 102644865
Ethyl 5-(difluoromethyl)-1-(4-hydroxy-1,1-dioxothiolan-3-yl)triazole-4-carboxylate
CID 102645006

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 102642895) is 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(C2CS(=O)(=O)CC2O)c1C(F)(F)F.
What is the InChIKey of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is PKVQHGPWMPMPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O5S/c9-8(10,11)6-5(7(16)17)12-13-14(6)3-1-20(18,19)2-4(3)15/h3-4,15H,1-2H2,(H,16,17).
What are the key properties of 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 315.23 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-1,1-dioxothiolan-3-yl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 102642895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).