5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid

C16H12FN3O2S — CID 56768854

IUPAC5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid
SMILESCSc1cccc(-n2nnc(C(=O)O)c2-c2ccc(F)cc2)c1
InChIInChI=1S/C16H12FN3O2S/c1-23-13-4-2-3-12(9-13)20-15(14(16(21)22)18-19-20)10-5-7-11(17)8-6-10/h2-9H,1H3,(H,21,22)
InChIKeyQXJDPUIZNMVIAT-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.49
Rot. Bonds4

About 5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid

5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid (PubChem CID 56768854) has the molecular formula C16H12FN3O2S and a molecular weight of 329.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid
PubChem CID56768854
Molecular FormulaC16H12FN3O2S
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid
SMILESCSc1cccc(-n2nnc(C(=O)O)c2-c2ccc(F)cc2)c1
InChIInChI=1S/C16H12FN3O2S/c1-23-13-4-2-3-12(9-13)20-15(14(16(21)22)18-19-20)10-5-7-11(17)8-6-10/h2-9H,1H3,(H,21,22)
InChIKeyQXJDPUIZNMVIAT-UHFFFAOYSA-N
XLogP3.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid (CID 56768854) is 5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid is CSc1cccc(-n2nnc(C(=O)O)c2-c2ccc(F)cc2)c1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid?
The InChIKey is QXJDPUIZNMVIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2S/c1-23-13-4-2-3-12(9-13)20-15(14(16(21)22)18-19-20)10-5-7-11(17)8-6-10/h2-9H,1H3,(H,21,22).
What are the key properties of 5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid?
5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56768854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).