4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole

C12H13Br2N3O — CID 81449354

IUPAC4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole
SMILESCOc1ccc(Br)cc1Cn1cc(C(C)Br)nn1
InChIInChI=1S/C12H13Br2N3O/c1-8(13)11-7-17(16-15-11)6-9-5-10(14)3-4-12(9)18-2/h3-5,7-8H,6H2,1-2H3
InChIKeyFGIRQVXYSXJGDB-UHFFFAOYSA-N
MW375.06 g/mol
LogP3.55
Rot. Bonds4

About 4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole

4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole (PubChem CID 81449354) has the molecular formula C12H13Br2N3O and a molecular weight of 375.06 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole
PubChem CID81449354
Molecular FormulaC12H13Br2N3O
Molecular Weight375.06 g/mol
Exact Mass372.94
IUPAC Name4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole
SMILESCOc1ccc(Br)cc1Cn1cc(C(C)Br)nn1
InChIInChI=1S/C12H13Br2N3O/c1-8(13)11-7-17(16-15-11)6-9-5-10(14)3-4-12(9)18-2/h3-5,7-8H,6H2,1-2H3
InChIKeyFGIRQVXYSXJGDB-UHFFFAOYSA-N
XLogP3.55
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.06
LogP ≤ 53.55
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

N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66191814
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66191907
4-(1-bromoethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]triazole
CID 113453856
1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanol
CID 81444017
4-(1-chloroethyl)-1-[(2,5-dimethoxyphenyl)methyl]triazole
CID 81449512
1-[1-[(5-chloro-2-methoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419411
1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 114419456
1-[(5-bromo-2-methoxyphenyl)methyl]-3-iodo-4-methylpyrazole
CID 79787179
1-[1-[(2,5-dimethoxyphenyl)methyl]triazol-4-yl]butan-1-amine
CID 106228693
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-4-methoxy-3,5-dimethylpyridine
CID 81448896
2-[[4-(1-bromoethyl)triazol-1-yl]methyl]-6-methoxypyridine
CID 81449355
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 55110538

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole?
The IUPAC name of 4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole (CID 81449354) is 4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole is COc1ccc(Br)cc1Cn1cc(C(C)Br)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole?
The InChIKey is FGIRQVXYSXJGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O/c1-8(13)11-7-17(16-15-11)6-9-5-10(14)3-4-12(9)18-2/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole?
4-(1-bromoethyl)-1-[(5-bromo-2-methoxyphenyl)methyl]triazole has a molecular weight of 375.06 g/mol, XLogP of 3.55, 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-bromo-2-methoxyphenyl)methyl]triazole is sourced from PubChem (CID 81449354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).