1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde

C13H11N5O2 — CID 66216585

IUPAC1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2nc(Cc3ccccc3)no2)nn1
InChIInChI=1S/C13H11N5O2/c19-9-11-7-18(17-15-11)8-13-14-12(16-20-13)6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2
InChIKeyIKEOBQZMCFTKNY-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.11
Rot. Bonds5

About 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde

1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde (PubChem CID 66216585) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde
PubChem CID66216585
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2nc(Cc3ccccc3)no2)nn1
InChIInChI=1S/C13H11N5O2/c19-9-11-7-18(17-15-11)8-13-14-12(16-20-13)6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2
InChIKeyIKEOBQZMCFTKNY-UHFFFAOYSA-N
XLogP1.11
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethyl)-5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
CID 56885021
3-(2-methoxyethyl)-5-[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
CID 56891263
N,N-diethyl-2-{4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}acetamide
CID 56896897
4-[[5-[1-(3-Phenylpropyl)triazol-4-yl]-1,2,4-oxadiazol-3-yl]methyl]morpholine
CID 56902499
4-({5-[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
CID 56919041
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(4-fluorophenyl)propyl]triazole-4-carboxamide
CID 46968768
3-tert-butyl-5-{[4-(2-phenylethyl)-1H-1,2,3-triazol-1-yl]methyl}-1,2,4-oxadiazole
CID 56709789
N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 56889482
5-[1-(2,6-difluorobenzyl)-1H-1,2,3-triazol-4-yl]-3-isopropyl-1,2,4-oxadiazole
CID 56898746
5-[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 56905643
3-[[4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde
CID 137407870
1-[[4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]imidazole-4-carbaldehyde
CID 137414246

Frequently Asked Questions

What is the IUPAC name of 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde (CID 66216585) is 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde is O=Cc1cn(Cc2nc(Cc3ccccc3)no2)nn1.
What is the InChIKey of 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde?
The InChIKey is IKEOBQZMCFTKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c19-9-11-7-18(17-15-11)8-13-14-12(16-20-13)6-10-4-2-1-3-5-10/h1-5,7,9H,6,8H2.
What are the key properties of 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde?
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde has a molecular weight of 269.26 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66216585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).