1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid

C11H11FN4O2S — CID 79148763

IUPAC1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESNc1ccc(F)cc1SCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H11FN4O2S/c12-7-1-2-8(13)10(5-7)19-4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4,13H2,(H,17,18)
InChIKeyUZTYSLCGWVCLAO-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.49
Rot. Bonds5

About 1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid

1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid (PubChem CID 79148763) has the molecular formula C11H11FN4O2S and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
PubChem CID79148763
Molecular FormulaC11H11FN4O2S
Molecular Weight282.30 g/mol
Exact Mass282.06
IUPAC Name1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
SMILESNc1ccc(F)cc1SCCn1cc(C(=O)O)nn1
InChIInChI=1S/C11H11FN4O2S/c12-7-1-2-8(13)10(5-7)19-4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4,13H2,(H,17,18)
InChIKeyUZTYSLCGWVCLAO-UHFFFAOYSA-N
XLogP1.49
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-aminophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317412
1-[2-(4-amino-3-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 79141182
1-[2-(4-amino-2-chlorophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61319665
1-[2-(4-amino-2-methylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 61317824
1-[2-(4-amino-2-bromophenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 82840648
1-[2-(2-hydroxyphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 62027062
1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 79528117
1-(2-naphthalen-2-ylsulfanylethyl)triazole-4-carboxylic acid
CID 43516936
1-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]triazole-4-carboxylic acid
CID 61318569
1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43330707
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 43345102

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid (CID 79148763) is 1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid is Nc1ccc(F)cc1SCCn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
The InChIKey is UZTYSLCGWVCLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2S/c12-7-1-2-8(13)10(5-7)19-4-3-16-6-9(11(17)18)14-15-16/h1-2,5-6H,3-4,13H2,(H,17,18).
What are the key properties of 1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid?
1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-5-fluorophenyl)sulfanylethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 79148763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).