1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole

C13H14BrN3 — CID 66395267

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole
SMILESBrCCc1cn(CC2Cc3ccccc32)nn1
InChIInChI=1S/C13H14BrN3/c14-6-5-12-9-17(16-15-12)8-11-7-10-3-1-2-4-13(10)11/h1-4,9,11H,5-8H2
InChIKeyOOOAMCNBRHTUAR-UHFFFAOYSA-N
MW292.18 g/mol
LogP2.56
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole (PubChem CID 66395267) has the molecular formula C13H14BrN3 and a molecular weight of 292.18 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole
PubChem CID66395267
Molecular FormulaC13H14BrN3
Molecular Weight292.18 g/mol
Exact Mass291.04
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole
SMILESBrCCc1cn(CC2Cc3ccccc32)nn1
InChIInChI=1S/C13H14BrN3/c14-6-5-12-9-17(16-15-12)8-11-7-10-3-1-2-4-13(10)11/h1-4,9,11H,5-8H2
InChIKeyOOOAMCNBRHTUAR-UHFFFAOYSA-N
XLogP2.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromoethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazole
CID 66363059
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(1-chloropropyl)triazole
CID 113482950
4-(2-bromoethyl)-1-(cyclobutylmethyl)triazole
CID 65461455
7-(bromomethyl)bicyclo[4.2.0]octa-1,3,5-triene
CID 65438345
4-(2-bromoethyl)-1-(oxan-2-ylmethyl)triazole
CID 62395835
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-chloroimidazo[1,2-a]pyridine
CID 62393880
3-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazol-4-yl]propan-1-amine
CID 106220803
3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-phenyl-1,2-oxazole
CID 62394056
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79218320
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyrazole-3-carboxylic acid
CID 66419926
4-(2-bromoethyl)-1-(2-methylpropyl)triazole
CID 62395497
4-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)triazol-4-yl]butan-1-amine
CID 104539224

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole (CID 66395267) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole is BrCCc1cn(CC2Cc3ccccc32)nn1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole?
The InChIKey is OOOAMCNBRHTUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3/c14-6-5-12-9-17(16-15-12)8-11-7-10-3-1-2-4-13(10)11/h1-4,9,11H,5-8H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole has a molecular weight of 292.18 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-(2-bromoethyl)triazole is sourced from PubChem (CID 66395267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).