5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid

C18H12F3N3O2S — CID 155653414

IUPAC5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C=Cc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H12F3N3O2S/c19-18(20,21)27-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15-16(17(25)26)23-24-22-15/h1-10H,(H,25,26)(H,22,23,24)
InChIKeyKWNTZQQXCDGGPL-UHFFFAOYSA-N
MW391.37 g/mol
LogP4.95
Rot. Bonds5

About 5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid

5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid (PubChem CID 155653414) has the molecular formula C18H12F3N3O2S and a molecular weight of 391.37 g/mol. Its IUPAC name is 5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
PubChem CID155653414
Molecular FormulaC18H12F3N3O2S
Molecular Weight391.37 g/mol
Exact Mass391.06
IUPAC Name5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C=Cc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIInChI=1S/C18H12F3N3O2S/c19-18(20,21)27-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15-16(17(25)26)23-24-22-15/h1-10H,(H,25,26)(H,22,23,24)
InChIKeyKWNTZQQXCDGGPL-UHFFFAOYSA-N
XLogP4.95
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid (CID 155653414) is 5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1C=Cc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The InChIKey is KWNTZQQXCDGGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O2S/c19-18(20,21)27-14-8-6-13(7-9-14)12-4-1-11(2-5-12)3-10-15-16(17(25)26)23-24-22-15/h1-10H,(H,25,26)(H,22,23,24).
What are the key properties of 5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid has a molecular weight of 391.37 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 155653414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).