1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid

C17H12FN3O2 — CID 94940585

IUPAC1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(F)c2)c1/C=C/c1ccccc1
InChIInChI=1S/C17H12FN3O2/c18-13-7-4-8-14(11-13)21-15(16(17(22)23)19-20-21)10-9-12-5-2-1-3-6-12/h1-11H,(H,22,23)/b10-9+
InChIKeyKUTAFEZXEAGIPO-MDZDMXLPSA-N
MW309.30 g/mol
LogP3.28
Rot. Bonds4

About 1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid

1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid (PubChem CID 94940585) has the molecular formula C17H12FN3O2 and a molecular weight of 309.30 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
PubChem CID94940585
Molecular FormulaC17H12FN3O2
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
SMILESO=C(O)c1nnn(-c2cccc(F)c2)c1/C=C/c1ccccc1
InChIInChI=1S/C17H12FN3O2/c18-13-7-4-8-14(11-13)21-15(16(17(22)23)19-20-21)10-9-12-5-2-1-3-6-12/h1-11H,(H,22,23)/b10-9+
InChIKeyKUTAFEZXEAGIPO-MDZDMXLPSA-N
XLogP3.28
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid
CID 82201376
5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid
CID 82201380
1-(3-fluorophenyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 43325066
1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
CID 94937649
1-(3-fluorophenyl)-5-(2-methoxyphenyl)triazole-4-carboxylic acid
CID 94940465
1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
CID 82202448
4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
CID 170326010
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde
CID 82198036
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653
methyl 1-(3-fluorophenyl)-5-methyltriazole-4-carboxylate
CID 94068963
ethyl 1-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylate
CID 164668350
1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
CID 82205266

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid (CID 94940585) is 1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid is O=C(O)c1nnn(-c2cccc(F)c2)c1/C=C/c1ccccc1.
What is the InChIKey of 1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid?
The InChIKey is KUTAFEZXEAGIPO-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H12FN3O2/c18-13-7-4-8-14(11-13)21-15(16(17(22)23)19-20-21)10-9-12-5-2-1-3-6-12/h1-11H,(H,22,23)/b10-9+.
What are the key properties of 1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid?
1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-[(E)-2-phenylethenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 94940585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).