2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde

C18H12N4O3 — CID 24793537

IUPAC2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cn(CN2C(=O)c3ccccc3C2=O)nn1
InChIInChI=1S/C18H12N4O3/c23-10-12-5-1-2-6-13(12)16-9-21(20-19-16)11-22-17(24)14-7-3-4-8-15(14)18(22)25/h1-10H,11H2
InChIKeyRBBWKCULVAZWRP-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.01
Rot. Bonds4

About 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde

2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde (PubChem CID 24793537) has the molecular formula C18H12N4O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde.

Molecular Properties

Compound Name2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde
PubChem CID24793537
Molecular FormulaC18H12N4O3
Molecular Weight332.32 g/mol
Exact Mass332.09
IUPAC Name2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cn(CN2C(=O)c3ccccc3C2=O)nn1
InChIInChI=1S/C18H12N4O3/c23-10-12-5-1-2-6-13(12)16-9-21(20-19-16)11-22-17(24)14-7-3-4-8-15(14)18(22)25/h1-10H,11H2
InChIKeyRBBWKCULVAZWRP-UHFFFAOYSA-N
XLogP2.01
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde?
The IUPAC name of 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde (CID 24793537) is 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde.
What is the SMILES notation for 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde?
The canonical SMILES for 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde is O=Cc1ccccc1-c1cn(CN2C(=O)c3ccccc3C2=O)nn1.
What is the InChIKey of 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde?
The InChIKey is RBBWKCULVAZWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3/c23-10-12-5-1-2-6-13(12)16-9-21(20-19-16)11-22-17(24)14-7-3-4-8-15(14)18(22)25/h1-10H,11H2.
What are the key properties of 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde?
2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde has a molecular weight of 332.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,3-dioxoisoindol-2-yl)methyl]triazol-4-yl]benzaldehyde is sourced from PubChem (CID 24793537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).