2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde

C25H21N3O2 — CID 135028296

IUPAC2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde
SMILESO=Cc1ccccc1OCc1cn(C(/C=C/c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C25H21N3O2/c29-18-22-13-7-8-14-25(22)30-19-23-17-28(27-26-23)24(21-11-5-2-6-12-21)16-15-20-9-3-1-4-10-20/h1-18,24H,19H2/b16-15+
InChIKeyCWWADAHBBFWONP-FOCLMDBBSA-N
MW395.46 g/mol
LogP4.97
Rot. Bonds8

About 2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde

2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde (PubChem CID 135028296) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde
PubChem CID135028296
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde
SMILESO=Cc1ccccc1OCc1cn(C(/C=C/c2ccccc2)c2ccccc2)nn1
InChIInChI=1S/C25H21N3O2/c29-18-22-13-7-8-14-25(22)30-19-23-17-28(27-26-23)24(21-11-5-2-6-12-21)16-15-20-9-3-1-4-10-20/h1-18,24H,19H2/b16-15+
InChIKeyCWWADAHBBFWONP-FOCLMDBBSA-N
XLogP4.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde?
The IUPAC name of 2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde (CID 135028296) is 2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde is O=Cc1ccccc1OCc1cn(C(/C=C/c2ccccc2)c2ccccc2)nn1.
What is the InChIKey of 2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde?
The InChIKey is CWWADAHBBFWONP-FOCLMDBBSA-N. The full InChI is InChI=1S/C25H21N3O2/c29-18-22-13-7-8-14-25(22)30-19-23-17-28(27-26-23)24(21-11-5-2-6-12-21)16-15-20-9-3-1-4-10-20/h1-18,24H,19H2/b16-15+.
What are the key properties of 2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde?
2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde has a molecular weight of 395.46 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(E)-1,3-diphenylprop-2-enyl]triazol-4-yl]methoxy]benzaldehyde is sourced from PubChem (CID 135028296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).