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

C11H11N3O3S — CID 62027062

IUPAC1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ccccc2O)nn1
InChIInChI=1S/C11H11N3O3S/c15-9-3-1-2-4-10(9)18-6-5-14-7-8(11(16)17)12-13-14/h1-4,7,15H,5-6H2,(H,16,17)
InChIKeyLLXMCIUWHZKTJN-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.47
Rot. Bonds5

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

1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 62027062) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID62027062
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCSc2ccccc2O)nn1
InChIInChI=1S/C11H11N3O3S/c15-9-3-1-2-4-10(9)18-6-5-14-7-8(11(16)17)12-13-14/h1-4,7,15H,5-6H2,(H,16,17)
InChIKeyLLXMCIUWHZKTJN-UHFFFAOYSA-N
XLogP1.47
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317412
1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid
CID 43516936
1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317824
1-[2-(4-amino-2-chlorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61319665
1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 82840648
1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79148763
1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43330707
2,2,2-trifluoro-1-[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]ethanone
CID 62579598
1-[2-(1,3-oxazol-2-ylsulfanyl)ethyl]triazole-4-carboxylic acid
CID 106920719
1-[2-(4-methylsulfonylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 63238073
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 60877306
1-[2-(4-amino-3-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79141182

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid (CID 62027062) is 1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCSc2ccccc2O)nn1.
What is the InChIKey of 1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is LLXMCIUWHZKTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c15-9-3-1-2-4-10(9)18-6-5-14-7-8(11(16)17)12-13-14/h1-4,7,15H,5-6H2,(H,16,17).
What are the key properties of 1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 265.29 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62027062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).