1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid

C15H16FN3O2 — CID 82205266

IUPAC1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1/C=C/c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O2/c1-2-3-10-19-13(14(15(20)21)17-18-19)9-6-11-4-7-12(16)8-5-11/h4-9H,2-3,10H2,1H3,(H,20,21)/b9-6+
InChIKeySUARGCATVZDBNF-RMKNXTFCSA-N
MW289.31 g/mol
LogP3.09
Rot. Bonds6

About 1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid

1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid (PubChem CID 82205266) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
PubChem CID82205266
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1/C=C/c1ccc(F)cc1
InChIInChI=1S/C15H16FN3O2/c1-2-3-10-19-13(14(15(20)21)17-18-19)9-6-11-4-7-12(16)8-5-11/h4-9H,2-3,10H2,1H3,(H,20,21)/b9-6+
InChIKeySUARGCATVZDBNF-RMKNXTFCSA-N
XLogP3.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid
CID 82205268
1-butyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylic acid
CID 94943933
1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
CID 82202448
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol
CID 82206066
1-butyl-5-[(4-fluorophenyl)methyl]triazole-4-carboxylic acid
CID 82205240
[1-pentyl-5-[(E)-2-phenylethenyl]triazol-4-yl]methanol
CID 82205810
methyl (E)-3-[3-butyl-5-(4-fluorophenyl)triazol-4-yl]prop-2-enoate
CID 45378721
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
CID 82206074
1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid
CID 82202111
5-(3-fluorophenyl)-1-pentyltriazole-4-carboxylic acid
CID 82205597
1-ethyl-5-(4-fluorophenyl)triazole-4-carboxylic acid
CID 82207145

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid (CID 82205266) is 1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid is CCCCn1nnc(C(=O)O)c1/C=C/c1ccc(F)cc1.
What is the InChIKey of 1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid?
The InChIKey is SUARGCATVZDBNF-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-2-3-10-19-13(14(15(20)21)17-18-19)9-6-11-4-7-12(16)8-5-11/h4-9H,2-3,10H2,1H3,(H,20,21)/b9-6+.
What are the key properties of 1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid?
1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82205266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).