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

C14H10FN3O2S — CID 82201301

IUPAC1-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(F)c2)c1Cc1cccs1
InChIInChI=1S/C14H10FN3O2S/c15-9-3-1-4-10(7-9)18-12(8-11-5-2-6-21-11)13(14(19)20)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyHSIMILTWOCEFSE-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.76
Rot. Bonds4

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

1-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (PubChem CID 82201301) has the molecular formula C14H10FN3O2S and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
PubChem CID82201301
Molecular FormulaC14H10FN3O2S
Molecular Weight303.32 g/mol
Exact Mass303.05
IUPAC Name1-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(F)c2)c1Cc1cccs1
InChIInChI=1S/C14H10FN3O2S/c15-9-3-1-4-10(7-9)18-12(8-11-5-2-6-21-11)13(14(19)20)16-17-18/h1-7H,8H2,(H,19,20)
InChIKeyHSIMILTWOCEFSE-UHFFFAOYSA-N
XLogP2.76
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.76
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
1-(2-Fluorophenyl)-5-[(methylsulfanyl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
CID 58355170
5-Butyl-1-(2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid
CID 59356622
1-(4-Nitrophenyl)-5-(thiophene-2-yl)-1h-1,2,3-triazole-4-carboxylic acid
CID 163183609
ethyl 1-phenyl-5-[(E)-2-thiophen-2-ylethenyl]triazole-4-carboxylate
CID 164668340
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-ylmethyl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid (CID 82201301) is 1-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid is O=C(O)c1nnn(-c2cccc(F)c2)c1Cc1cccs1.
What is the InChIKey of 1-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
The InChIKey is HSIMILTWOCEFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S/c15-9-3-1-4-10(7-9)18-12(8-11-5-2-6-21-11)13(14(19)20)16-17-18/h1-7H,8H2,(H,19,20).
What are the key properties of 1-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid?
1-(3-fluorophenyl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid has a molecular weight of 303.32 g/mol, XLogP of 2.76, 4 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-ylmethyl)triazole-4-carboxylic acid is sourced from PubChem (CID 82201301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).