2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole

C11H9Br2N5O2 — CID 62394240

IUPAC2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole
SMILESBrCCc1cn(Cc2nnc(-c3ccc(Br)o3)o2)nn1
InChIInChI=1S/C11H9Br2N5O2/c12-4-3-7-5-18(17-14-7)6-10-15-16-11(20-10)8-1-2-9(13)19-8/h1-2,5H,3-4,6H2
InChIKeyZGFUWYQXFQBRPK-UHFFFAOYSA-N
MW403.03 g/mol
LogP2.67
Rot. Bonds5

About 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole

2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole (PubChem CID 62394240) has the molecular formula C11H9Br2N5O2 and a molecular weight of 403.03 g/mol. Its IUPAC name is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole
PubChem CID62394240
Molecular FormulaC11H9Br2N5O2
Molecular Weight403.03 g/mol
Exact Mass400.91
IUPAC Name2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole
SMILESBrCCc1cn(Cc2nnc(-c3ccc(Br)o3)o2)nn1
InChIInChI=1S/C11H9Br2N5O2/c12-4-3-7-5-18(17-14-7)6-10-15-16-11(20-10)8-1-2-9(13)19-8/h1-2,5H,3-4,6H2
InChIKeyZGFUWYQXFQBRPK-UHFFFAOYSA-N
XLogP2.67
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.03
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole (CID 62394240) is 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole is BrCCc1cn(Cc2nnc(-c3ccc(Br)o3)o2)nn1.
What is the InChIKey of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole?
The InChIKey is ZGFUWYQXFQBRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2N5O2/c12-4-3-7-5-18(17-14-7)6-10-15-16-11(20-10)8-1-2-9(13)19-8/h1-2,5H,3-4,6H2.
What are the key properties of 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole?
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole has a molecular weight of 403.03 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(5-bromofuran-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 62394240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).