1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid

C11H10FN3O2S — CID 29082332

IUPAC1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ccc(F)cc2)nn1
InChIInChI=1S/C11H10FN3O2S/c12-8-1-3-9(4-2-8)18-6-5-15-7-10(11(16)17)13-14-15/h1-4,7H,5-6H2,(H,16,17)
InChIKeyBIQQMKHSXMPPHB-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.91
Rot. Bonds5

About 1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 29082332) has the molecular formula C11H10FN3O2S and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID29082332
Molecular FormulaC11H10FN3O2S
Molecular Weight267.29 g/mol
Exact Mass267.05
IUPAC Name1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ccc(F)cc2)nn1
InChIInChI=1S/C11H10FN3O2S/c12-8-1-3-9(4-2-8)18-6-5-15-7-10(11(16)17)13-14-15/h1-4,7H,5-6H2,(H,16,17)
InChIKeyBIQQMKHSXMPPHB-UHFFFAOYSA-N
XLogP1.91
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid (CID 29082332) is 1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCSc2ccc(F)cc2)nn1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is BIQQMKHSXMPPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2S/c12-8-1-3-9(4-2-8)18-6-5-15-7-10(11(16)17)13-14-15/h1-4,7H,5-6H2,(H,16,17).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 267.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 29082332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).