2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde

C26H20N6O4 — CID 155552516

IUPAC2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde
SMILESO=Cc1ccccc1-n1cc(COc2cccc(OCc3cn(-c4ccccc4C=O)nn3)c2)nn1
InChIInChI=1S/C26H20N6O4/c33-15-19-6-1-3-10-25(19)31-13-21(27-29-31)17-35-23-8-5-9-24(12-23)36-18-22-14-32(30-28-22)26-11-4-2-7-20(26)16-34/h1-16H,17-18H2
InChIKeyWRMXGIHUGZDXRY-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.63
Rot. Bonds10

About 2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde

2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde (PubChem CID 155552516) has the molecular formula C26H20N6O4 and a molecular weight of 480.48 g/mol. Its IUPAC name is 2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde
PubChem CID155552516
Molecular FormulaC26H20N6O4
Molecular Weight480.48 g/mol
Exact Mass480.15
IUPAC Name2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde
SMILESO=Cc1ccccc1-n1cc(COc2cccc(OCc3cn(-c4ccccc4C=O)nn3)c2)nn1
InChIInChI=1S/C26H20N6O4/c33-15-19-6-1-3-10-25(19)31-13-21(27-29-31)17-35-23-8-5-9-24(12-23)36-18-22-14-32(30-28-22)26-11-4-2-7-20(26)16-34/h1-16H,17-18H2
InChIKeyWRMXGIHUGZDXRY-UHFFFAOYSA-N
XLogP3.63
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde?
The IUPAC name of 2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde (CID 155552516) is 2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde.
What is the SMILES notation for 2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde?
The canonical SMILES for 2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde is O=Cc1ccccc1-n1cc(COc2cccc(OCc3cn(-c4ccccc4C=O)nn3)c2)nn1.
What is the InChIKey of 2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde?
The InChIKey is WRMXGIHUGZDXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4/c33-15-19-6-1-3-10-25(19)31-13-21(27-29-31)17-35-23-8-5-9-24(12-23)36-18-22-14-32(30-28-22)26-11-4-2-7-20(26)16-34/h1-16H,17-18H2.
What are the key properties of 2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde?
2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde has a molecular weight of 480.48 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[1-(2-formylphenyl)triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]benzaldehyde is sourced from PubChem (CID 155552516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).