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

C16H19N3O2 — CID 82205268

IUPAC1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1/C=C/c1ccc(C)cc1
InChIInChI=1S/C16H19N3O2/c1-3-4-11-19-14(15(16(20)21)17-18-19)10-9-13-7-5-12(2)6-8-13/h5-10H,3-4,11H2,1-2H3,(H,20,21)/b10-9+
InChIKeyYUNHSVBKEYGVLI-MDZDMXLPSA-N
MW285.35 g/mol
LogP3.26
Rot. Bonds6

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

1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid (PubChem CID 82205268) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid
PubChem CID82205268
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid
SMILESCCCCn1nnc(C(=O)O)c1/C=C/c1ccc(C)cc1
InChIInChI=1S/C16H19N3O2/c1-3-4-11-19-14(15(16(20)21)17-18-19)10-9-13-7-5-12(2)6-8-13/h5-10H,3-4,11H2,1-2H3,(H,20,21)/b10-9+
InChIKeyYUNHSVBKEYGVLI-MDZDMXLPSA-N
XLogP3.26
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
CID 82205266
1-butyl-5-[(E)-2-(4-chlorophenyl)ethenyl]triazole-4-carboxylic acid
CID 94943933
1-hexyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
CID 82206074
5-[(E)-2-(4-methylphenyl)ethenyl]-1-pentyltriazole-4-carbonitrile
CID 82205814
5-[(E)-2-(4-methylphenyl)ethenyl]-1-phenyltriazole-4-carboxylic acid
CID 82201380
[1-pentyl-5-[(E)-2-phenylethenyl]triazol-4-yl]methanol
CID 82205810
1-(carboxymethyl)-5-[(E)-2-(4-fluorophenyl)ethenyl]triazole-4-carboxylic acid
CID 82202448
1-butyl-5-phenyltriazole-4-carboxylic acid
CID 82205223
1-decyl-5-methyltriazole-4-carboxylic acid
CID 55049001
[5-[(E)-2-(4-fluorophenyl)ethenyl]-1-hexyltriazol-4-yl]methanol
CID 82206066
1-butyl-5-(furan-2-yl)triazole-4-carboxylic acid
CID 82202111
1-butyl-5-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 82205232

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid?
The IUPAC name of 1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid (CID 82205268) is 1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid is CCCCn1nnc(C(=O)O)c1/C=C/c1ccc(C)cc1.
What is the InChIKey of 1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid?
The InChIKey is YUNHSVBKEYGVLI-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-4-11-19-14(15(16(20)21)17-18-19)10-9-13-7-5-12(2)6-8-13/h5-10H,3-4,11H2,1-2H3,(H,20,21)/b10-9+.
What are the key properties of 1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid?
1-butyl-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carboxylic acid has a molecular weight of 285.35 g/mol, XLogP of 3.26, 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-methylphenyl)ethenyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82205268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).