1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid

C12H10F3N3O2S — CID 43351595

IUPAC1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)8-2-1-3-9(6-8)21-5-4-18-7-10(11(19)20)16-17-18/h1-3,6-7H,4-5H2,(H,19,20)
InChIKeyIHKXQBFTOKYEEN-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.79
Rot. Bonds5

About 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid

1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 43351595) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid
PubChem CID43351595
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC Name1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C12H10F3N3O2S/c13-12(14,15)8-2-1-3-9(6-8)21-5-4-18-7-10(11(19)20)16-17-18/h1-3,6-7H,4-5H2,(H,19,20)
InChIKeyIHKXQBFTOKYEEN-UHFFFAOYSA-N
XLogP2.79
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid (CID 43351595) is 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCSc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is IHKXQBFTOKYEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c13-12(14,15)8-2-1-3-9(6-8)21-5-4-18-7-10(11(19)20)16-17-18/h1-3,6-7H,4-5H2,(H,19,20).
What are the key properties of 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid?
1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 317.29 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(trifluoromethyl)phenyl]sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 43351595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).