4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole

C13H14BrN3O — CID 66363059

IUPAC4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole
SMILESBrCCc1cn(CC2Cc3ccccc3O2)nn1
InChIInChI=1S/C13H14BrN3O/c14-6-5-11-8-17(16-15-11)9-12-7-10-3-1-2-4-13(10)18-12/h1-4,8,12H,5-7,9H2
InChIKeyAHIRVCHQOMVWBC-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.22
Rot. Bonds4

About 4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole

4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole (PubChem CID 66363059) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole
PubChem CID66363059
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole
SMILESBrCCc1cn(CC2Cc3ccccc3O2)nn1
InChIInChI=1S/C13H14BrN3O/c14-6-5-11-8-17(16-15-11)9-12-7-10-3-1-2-4-13(10)18-12/h1-4,8,12H,5-7,9H2
InChIKeyAHIRVCHQOMVWBC-UHFFFAOYSA-N
XLogP2.22
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine
CID 104539224
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole
CID 66395267
1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]ethanol
CID 81444003
4-(bromomethyl)-1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]triazole
CID 66360503
2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]ethanamine
CID 116641797
4-[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539127
[1-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methanol
CID 66361064
4-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 104539389
4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole
CID 62395835
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazine
CID 80675136
2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile
CID 44818953
N-[[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]triazol-4-yl]methyl]cyclopropanamine
CID 66391982

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole?
The IUPAC name of 4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole (CID 66363059) is 4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole is BrCCc1cn(CC2Cc3ccccc3O2)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole?
The InChIKey is AHIRVCHQOMVWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-6-5-11-8-17(16-15-11)9-12-7-10-3-1-2-4-13(10)18-12/h1-4,8,12H,5-7,9H2.
What are the key properties of 4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole?
4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole has a molecular weight of 308.18 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole is sourced from PubChem (CID 66363059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).