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

C10H6BrN5O2S — CID 66215780

IUPAC1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2nnc(-c3ccc(Br)s3)o2)nn1
InChIInChI=1S/C10H6BrN5O2S/c11-8-2-1-7(19-8)10-14-13-9(18-10)4-16-3-6(5-17)12-15-16/h1-3,5H,4H2
InChIKeyXRXQDRBNDGLMDS-UHFFFAOYSA-N
MW340.16 g/mol
LogP2.01
Rot. Bonds4

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

1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde (PubChem CID 66215780) has the molecular formula C10H6BrN5O2S and a molecular weight of 340.16 g/mol. Its IUPAC name is 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde
PubChem CID66215780
Molecular FormulaC10H6BrN5O2S
Molecular Weight340.16 g/mol
Exact Mass338.94
IUPAC Name1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(Cc2nnc(-c3ccc(Br)s3)o2)nn1
InChIInChI=1S/C10H6BrN5O2S/c11-8-2-1-7(19-8)10-14-13-9(18-10)4-16-3-6(5-17)12-15-16/h1-3,5H,4H2
InChIKeyXRXQDRBNDGLMDS-UHFFFAOYSA-N
XLogP2.01
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde (CID 66215780) is 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde is O=Cc1cn(Cc2nnc(-c3ccc(Br)s3)o2)nn1.
What is the InChIKey of 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde?
The InChIKey is XRXQDRBNDGLMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN5O2S/c11-8-2-1-7(19-8)10-14-13-9(18-10)4-16-3-6(5-17)12-15-16/h1-3,5H,4H2.
What are the key properties of 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde?
1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde has a molecular weight of 340.16 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66215780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).