4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid

C13H11F4N3O2S — CID 146380875

IUPAC4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid
SMILESCc1cc(F)c(-n2nc(SCC(F)(F)F)nc2C)cc1C(=O)O
InChIInChI=1S/C13H11F4N3O2S/c1-6-3-9(14)10(4-8(6)11(21)22)20-7(2)18-12(19-20)23-5-13(15,16)17/h3-4H,5H2,1-2H3,(H,21,22)
InChIKeyQNQOMAAEDADFMP-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.38
Rot. Bonds4

About 4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid

4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid (PubChem CID 146380875) has the molecular formula C13H11F4N3O2S and a molecular weight of 349.31 g/mol. Its IUPAC name is 4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid
PubChem CID146380875
Molecular FormulaC13H11F4N3O2S
Molecular Weight349.31 g/mol
Exact Mass349.05
IUPAC Name4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid
SMILESCc1cc(F)c(-n2nc(SCC(F)(F)F)nc2C)cc1C(=O)O
InChIInChI=1S/C13H11F4N3O2S/c1-6-3-9(14)10(4-8(6)11(21)22)20-7(2)18-12(19-20)23-5-13(15,16)17/h3-4H,5H2,1-2H3,(H,21,22)
InChIKeyQNQOMAAEDADFMP-UHFFFAOYSA-N
XLogP3.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid?
The IUPAC name of 4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid (CID 146380875) is 4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid?
The canonical SMILES for 4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid is Cc1cc(F)c(-n2nc(SCC(F)(F)F)nc2C)cc1C(=O)O.
What is the InChIKey of 4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid?
The InChIKey is QNQOMAAEDADFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O2S/c1-6-3-9(14)10(4-8(6)11(21)22)20-7(2)18-12(19-20)23-5-13(15,16)17/h3-4H,5H2,1-2H3,(H,21,22).
What are the key properties of 4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid?
4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid has a molecular weight of 349.31 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-5-[5-methyl-3-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-1-yl]benzoic acid is sourced from PubChem (CID 146380875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).