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

C18H15N3O — CID 82198036

IUPAC1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde
SMILESCc1cccc(-n2nnc(C=O)c2/C=C/c2ccccc2)c1
InChIInChI=1S/C18H15N3O/c1-14-6-5-9-16(12-14)21-18(17(13-22)19-20-21)11-10-15-7-3-2-4-8-15/h2-13H,1H3/b11-10+
InChIKeyITAAOYJSUHMOQY-ZHACJKMWSA-N
MW289.34 g/mol
LogP3.56
Rot. Bonds4

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

1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde (PubChem CID 82198036) has the molecular formula C18H15N3O and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde
PubChem CID82198036
Molecular FormulaC18H15N3O
Molecular Weight289.34 g/mol
Exact Mass289.12
IUPAC Name1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde
SMILESCc1cccc(-n2nnc(C=O)c2/C=C/c2ccccc2)c1
InChIInChI=1S/C18H15N3O/c1-14-6-5-9-16(12-14)21-18(17(13-22)19-20-21)11-10-15-7-3-2-4-8-15/h2-13H,1H3/b11-10+
InChIKeyITAAOYJSUHMOQY-ZHACJKMWSA-N
XLogP3.56
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.56
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-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde?
The IUPAC name of 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde (CID 82198036) is 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde is Cc1cccc(-n2nnc(C=O)c2/C=C/c2ccccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde?
The InChIKey is ITAAOYJSUHMOQY-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H15N3O/c1-14-6-5-9-16(12-14)21-18(17(13-22)19-20-21)11-10-15-7-3-2-4-8-15/h2-13H,1H3/b11-10+.
What are the key properties of 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde?
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde has a molecular weight of 289.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde is sourced from PubChem (CID 82198036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).