1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde

C18H14FN3O — CID 94937649

IUPAC1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
SMILESCc1ccc(/C=C/c2c(C=O)nnn2-c2cccc(F)c2)cc1
InChIInChI=1S/C18H14FN3O/c1-13-5-7-14(8-6-13)9-10-18-17(12-23)20-21-22(18)16-4-2-3-15(19)11-16/h2-12H,1H3/b10-9+
InChIKeyQQSQDTNKDXMBKW-MDZDMXLPSA-N
MW307.33 g/mol
LogP3.70
Rot. Bonds4

About 1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde

1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde (PubChem CID 94937649) has the molecular formula C18H14FN3O and a molecular weight of 307.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
PubChem CID94937649
Molecular FormulaC18H14FN3O
Molecular Weight307.33 g/mol
Exact Mass307.11
IUPAC Name1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde
SMILESCc1ccc(/C=C/c2c(C=O)nnn2-c2cccc(F)c2)cc1
InChIInChI=1S/C18H14FN3O/c1-13-5-7-14(8-6-13)9-10-18-17(12-23)20-21-22(18)16-4-2-3-15(19)11-16/h2-12H,1H3/b10-9+
InChIKeyQQSQDTNKDXMBKW-MDZDMXLPSA-N
XLogP3.70
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde?
The IUPAC name of 1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde (CID 94937649) is 1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde is Cc1ccc(/C=C/c2c(C=O)nnn2-c2cccc(F)c2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde?
The InChIKey is QQSQDTNKDXMBKW-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H14FN3O/c1-13-5-7-14(8-6-13)9-10-18-17(12-23)20-21-22(18)16-4-2-3-15(19)11-16/h2-12H,1H3/b10-9+.
What are the key properties of 1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde?
1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde has a molecular weight of 307.33 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-5-[(E)-2-(4-methylphenyl)ethenyl]triazole-4-carbaldehyde is sourced from PubChem (CID 94937649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).