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

C12H8BrN5O2 — CID 66214390

IUPAC1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2nnc(-c3ccccc3Br)o2)nn1
InChIInChI=1S/C12H8BrN5O2/c13-10-4-2-1-3-9(10)12-16-15-11(20-12)6-18-5-8(7-19)14-17-18/h1-5,7H,6H2
InChIKeyIKZGZSVFXWPION-UHFFFAOYSA-N
MW334.13 g/mol
LogP1.95
Rot. Bonds4

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

1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde (PubChem CID 66214390) has the molecular formula C12H8BrN5O2 and a molecular weight of 334.13 g/mol. Its IUPAC name is 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde
PubChem CID66214390
Molecular FormulaC12H8BrN5O2
Molecular Weight334.13 g/mol
Exact Mass332.99
IUPAC Name1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2nnc(-c3ccccc3Br)o2)nn1
InChIInChI=1S/C12H8BrN5O2/c13-10-4-2-1-3-9(10)12-16-15-11(20-12)6-18-5-8(7-19)14-17-18/h1-5,7H,6H2
InChIKeyIKZGZSVFXWPION-UHFFFAOYSA-N
XLogP1.95
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde (CID 66214390) is 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde is O=Cc1cn(Cc2nnc(-c3ccccc3Br)o2)nn1.
What is the InChIKey of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde?
The InChIKey is IKZGZSVFXWPION-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN5O2/c13-10-4-2-1-3-9(10)12-16-15-11(20-12)6-18-5-8(7-19)14-17-18/h1-5,7H,6H2.
What are the key properties of 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde?
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde has a molecular weight of 334.13 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66214390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).