5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid

C17H12F5N3O2S — CID 155653578

IUPAC5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C=Cc1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C17H12F5N3O2S/c18-28(19,20,21,22)14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15-16(17(26)27)24-25-23-15/h1-10H,(H,26,27)(H,23,24,25)
InChIKeyLKFVSZYGIOLJAV-UHFFFAOYSA-N
MW417.36 g/mol
LogP6.00
Rot. Bonds5

About 5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid

5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid (PubChem CID 155653578) has the molecular formula C17H12F5N3O2S and a molecular weight of 417.36 g/mol. Its IUPAC name is 5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
PubChem CID155653578
Molecular FormulaC17H12F5N3O2S
Molecular Weight417.36 g/mol
Exact Mass417.06
IUPAC Name5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C=Cc1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C17H12F5N3O2S/c18-28(19,20,21,22)14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15-16(17(26)27)24-25-23-15/h1-10H,(H,26,27)(H,23,24,25)
InChIKeyLKFVSZYGIOLJAV-UHFFFAOYSA-N
XLogP6.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.36
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid (CID 155653578) is 5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1C=Cc1ccc(-c2ccc(S(F)(F)(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The InChIKey is LKFVSZYGIOLJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O2S/c18-28(19,20,21,22)14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15-16(17(26)27)24-25-23-15/h1-10H,(H,26,27)(H,23,24,25).
What are the key properties of 5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid has a molecular weight of 417.36 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155653578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).