1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid

C10H14F3N3O4S — CID 106729272

IUPAC1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H14F3N3O4S/c1-9(2,3)21(19,20)5-4-16-7(10(11,12)13)6(8(17)18)14-15-16/h4-5H2,1-3H3,(H,17,18)
InChIKeyYDGPRRUZJXJIDP-UHFFFAOYSA-N
MW329.30 g/mol
LogP1.21
Rot. Bonds4

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

1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (PubChem CID 106729272) has the molecular formula C10H14F3N3O4S and a molecular weight of 329.30 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
PubChem CID106729272
Molecular FormulaC10H14F3N3O4S
Molecular Weight329.30 g/mol
Exact Mass329.07
IUPAC Name1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CCn1nnc(C(=O)O)c1C(F)(F)F
InChIInChI=1S/C10H14F3N3O4S/c1-9(2,3)21(19,20)5-4-16-7(10(11,12)13)6(8(17)18)14-15-16/h4-5H2,1-3H3,(H,17,18)
InChIKeyYDGPRRUZJXJIDP-UHFFFAOYSA-N
XLogP1.21
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid (CID 106729272) is 1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is CC(C)(C)S(=O)(=O)CCn1nnc(C(=O)O)c1C(F)(F)F.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
The InChIKey is YDGPRRUZJXJIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O4S/c1-9(2,3)21(19,20)5-4-16-7(10(11,12)13)6(8(17)18)14-15-16/h4-5H2,1-3H3,(H,17,18).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid?
1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid has a molecular weight of 329.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-5-(trifluoromethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 106729272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).