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

C17H12FN3O2 — CID 158350794

IUPAC5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C=Cc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C17H12FN3O2/c18-14-4-2-1-3-13(14)12-8-5-11(6-9-12)7-10-15-16(17(22)23)20-21-19-15/h1-10H,(H,22,23)(H,19,20,21)
InChIKeyDNSVLGCCIZFRJD-UHFFFAOYSA-N
MW309.30 g/mol
LogP3.48
Rot. Bonds4

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

5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid (PubChem CID 158350794) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
PubChem CID158350794
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]nc1C=Cc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C17H12FN3O2/c18-14-4-2-1-3-13(14)12-8-5-11(6-9-12)7-10-15-16(17(22)23)20-21-19-15/h1-10H,(H,22,23)(H,19,20,21)
InChIKeyDNSVLGCCIZFRJD-UHFFFAOYSA-N
XLogP3.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The IUPAC name of 5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid (CID 158350794) is 5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The canonical SMILES for 5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]nc1C=Cc1ccc(-c2ccccc2F)cc1.
What is the InChIKey of 5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
The InChIKey is DNSVLGCCIZFRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2/c18-14-4-2-1-3-13(14)12-8-5-11(6-9-12)7-10-15-16(17(22)23)20-21-19-15/h1-10H,(H,22,23)(H,19,20,21).
What are the key properties of 5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid?
5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 158350794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).