5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid

C16H11F2N3O2S — CID 56768930

IUPAC5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid
SMILESCSc1cccc(-n2nnc(C(=O)O)c2-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H11F2N3O2S/c1-24-13-4-2-3-12(8-13)21-15(14(16(22)23)19-20-21)9-5-10(17)7-11(18)6-9/h2-8H,1H3,(H,22,23)
InChIKeyQDVWDJMONVCGRX-UHFFFAOYSA-N
MW347.35 g/mol
LogP3.63
Rot. Bonds4

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

5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid (PubChem CID 56768930) has the molecular formula C16H11F2N3O2S and a molecular weight of 347.35 g/mol. Its IUPAC name is 5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid
PubChem CID56768930
Molecular FormulaC16H11F2N3O2S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Name5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid
SMILESCSc1cccc(-n2nnc(C(=O)O)c2-c2cc(F)cc(F)c2)c1
InChIInChI=1S/C16H11F2N3O2S/c1-24-13-4-2-3-12(8-13)21-15(14(16(22)23)19-20-21)9-5-10(17)7-11(18)6-9/h2-8H,1H3,(H,22,23)
InChIKeyQDVWDJMONVCGRX-UHFFFAOYSA-N
XLogP3.63
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid?
The IUPAC name of 5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid (CID 56768930) is 5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid is CSc1cccc(-n2nnc(C(=O)O)c2-c2cc(F)cc(F)c2)c1.
What is the InChIKey of 5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid?
The InChIKey is QDVWDJMONVCGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O2S/c1-24-13-4-2-3-12(8-13)21-15(14(16(22)23)19-20-21)9-5-10(17)7-11(18)6-9/h2-8H,1H3,(H,22,23).
What are the key properties of 5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid?
5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid has a molecular weight of 347.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-difluorophenyl)-1-(3-methylsulfanylphenyl)triazole-4-carboxylic acid is sourced from PubChem (CID 56768930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).