4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole

C15H13Br2N3O — CID 81449362

IUPAC4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole
SMILESCC(Br)c1cn(Cc2ccc(-c3ccc(Br)cc3)o2)nn1
InChIInChI=1S/C15H13Br2N3O/c1-10(16)14-9-20(19-18-14)8-13-6-7-15(21-13)11-2-4-12(17)5-3-11/h2-7,9-10H,8H2,1H3
InChIKeyAIQXMDGIEPLGRJ-UHFFFAOYSA-N
MW411.10 g/mol
LogP4.80
Rot. Bonds4

About 4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole

4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole (PubChem CID 81449362) has the molecular formula C15H13Br2N3O and a molecular weight of 411.10 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole
PubChem CID81449362
Molecular FormulaC15H13Br2N3O
Molecular Weight411.10 g/mol
Exact Mass408.94
IUPAC Name4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole
SMILESCC(Br)c1cn(Cc2ccc(-c3ccc(Br)cc3)o2)nn1
InChIInChI=1S/C15H13Br2N3O/c1-10(16)14-9-20(19-18-14)8-13-6-7-15(21-13)11-2-4-12(17)5-3-11/h2-7,9-10H,8H2,1H3
InChIKeyAIQXMDGIEPLGRJ-UHFFFAOYSA-N
XLogP4.80
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.10
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole?
The IUPAC name of 4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole (CID 81449362) is 4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole is CC(Br)c1cn(Cc2ccc(-c3ccc(Br)cc3)o2)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole?
The InChIKey is AIQXMDGIEPLGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2N3O/c1-10(16)14-9-20(19-18-14)8-13-6-7-15(21-13)11-2-4-12(17)5-3-11/h2-7,9-10H,8H2,1H3.
What are the key properties of 4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole?
4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole has a molecular weight of 411.10 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-[[5-(4-bromophenyl)furan-2-yl]methyl]triazole is sourced from PubChem (CID 81449362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).