1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid

C13H8FN3O2S — CID 82201260

IUPAC1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(F)c2)c1-c1cccs1
InChIInChI=1S/C13H8FN3O2S/c14-8-3-1-4-9(7-8)17-12(10-5-2-6-20-10)11(13(18)19)15-16-17/h1-7H,(H,18,19)
InChIKeyLZXDYRJXJAWOCK-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.83
Rot. Bonds3

About 1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid

1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid (PubChem CID 82201260) has the molecular formula C13H8FN3O2S and a molecular weight of 289.29 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
PubChem CID82201260
Molecular FormulaC13H8FN3O2S
Molecular Weight289.29 g/mol
Exact Mass289.03
IUPAC Name1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(F)c2)c1-c1cccs1
InChIInChI=1S/C13H8FN3O2S/c14-8-3-1-4-9(7-8)17-12(10-5-2-6-20-10)11(13(18)19)15-16-17/h1-7H,(H,18,19)
InChIKeyLZXDYRJXJAWOCK-UHFFFAOYSA-N
XLogP2.83
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Sulfamoylphenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 145982969
1-(4-fluorophenyl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid
CID 812092
1-(4-fluorophenyl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid
CID 16227982
5-Thiophen-2-yl-1-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]triazole-4-carboxylic acid
CID 59325027
1-[(5-Fluoro-3-pyridinyl)methyl]-5-thiophen-2-yltriazole-4-carboxylic acid
CID 105571586
5-Thiophen-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]triazole-4-carboxylic acid
CID 163214772
1-(4-Nitrophenyl)-5-(thiophene-2-yl)-1h-1,2,3-triazole-4-carboxylic acid
CID 163183609
1-(2,4-difluorophenyl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylic acid
CID 2769609
1-(2-Fluorophenyl)-3-(thiophen-2-YL)-1H-pyrazole-5-carboxylic acid
CID 3844839
1-(2,4-difluorophenyl)-5-(thiophen-2-yl)-1H-pyrazole-3-carboxylic acid
CID 17529509
1-(4-Fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid
CID 24277992
1-(4-Fluorophenyl)-5-(phenylsulfanylmethyl)triazole-4-carboxylic acid
CID 24277995

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid (CID 82201260) is 1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid is O=C(O)c1nnn(-c2cccc(F)c2)c1-c1cccs1.
What is the InChIKey of 1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
The InChIKey is LZXDYRJXJAWOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2S/c14-8-3-1-4-9(7-8)17-12(10-5-2-6-20-10)11(13(18)19)15-16-17/h1-7H,(H,18,19).
What are the key properties of 1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid?
1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-thiophen-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 82201260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).