5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid

C13H9FN4O2S — CID 82220753

IUPAC5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2nccs2)c1Cc1ccc(F)cc1
InChIInChI=1S/C13H9FN4O2S/c14-9-3-1-8(2-4-9)7-10-11(12(19)20)16-17-18(10)13-15-5-6-21-13/h1-6H,7H2,(H,19,20)
InChIKeyGVBWRGNFYAERRO-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.15
Rot. Bonds4

About 5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid

5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid (PubChem CID 82220753) has the molecular formula C13H9FN4O2S and a molecular weight of 304.31 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
PubChem CID82220753
Molecular FormulaC13H9FN4O2S
Molecular Weight304.31 g/mol
Exact Mass304.04
IUPAC Name5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2nccs2)c1Cc1ccc(F)cc1
InChIInChI=1S/C13H9FN4O2S/c14-9-3-1-8(2-4-9)7-10-11(12(19)20)16-17-18(10)13-15-5-6-21-13/h1-6H,7H2,(H,19,20)
InChIKeyGVBWRGNFYAERRO-UHFFFAOYSA-N
XLogP2.15
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-fluorophenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220746
5-[(4-fluorophenyl)methyl]-1-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 94962616
5-benzyl-1-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82201307
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
5-cyclohexyl-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220736
5-(3-amino-4-methylphenyl)-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid
CID 82220764
5-ethyl-1-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 53366340
5-benzyl-1-(4-hydroxyphenyl)triazole-4-carboxylic acid
CID 82201306
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(thiophen-2-ylmethyl)triazole-4-carboxylic acid
CID 94962700
5-(phenoxymethyl)-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220861
5-benzyl-1-bromotriazole-4-carboxylic acid
CID 156756339
5-propyl-1-(1,3-thiazol-2-yl)triazole-4-carbaldehyde
CID 82220778

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid (CID 82220753) is 5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid is O=C(O)c1nnn(-c2nccs2)c1Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid?
The InChIKey is GVBWRGNFYAERRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O2S/c14-9-3-1-8(2-4-9)7-10-11(12(19)20)16-17-18(10)13-15-5-6-21-13/h1-6H,7H2,(H,19,20).
What are the key properties of 5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid?
5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid has a molecular weight of 304.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 82220753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).