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

C11H10Br2FN3 — CID 62394795

IUPAC4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole
SMILESFc1cc(Br)ccc1Cn1cc(CCBr)nn1
InChIInChI=1S/C11H10Br2FN3/c12-4-3-10-7-17(16-15-10)6-8-1-2-9(13)5-11(8)14/h1-2,5,7H,3-4,6H2
InChIKeyQNMDCPZOIJVVFM-UHFFFAOYSA-N
MW363.03 g/mol
LogP3.17
Rot. Bonds4

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

4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole (PubChem CID 62394795) has the molecular formula C11H10Br2FN3 and a molecular weight of 363.03 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole
PubChem CID62394795
Molecular FormulaC11H10Br2FN3
Molecular Weight363.03 g/mol
Exact Mass360.92
IUPAC Name4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole
SMILESFc1cc(Br)ccc1Cn1cc(CCBr)nn1
InChIInChI=1S/C11H10Br2FN3/c12-4-3-10-7-17(16-15-10)6-8-1-2-9(13)5-11(8)14/h1-2,5,7H,3-4,6H2
InChIKeyQNMDCPZOIJVVFM-UHFFFAOYSA-N
XLogP3.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.03
LogP ≤ 53.17
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

3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106220841
4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole
CID 103049589
2-bromo-3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-fluoropyridine
CID 165487157
4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
CID 62400097
4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole
CID 102878737
4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole
CID 62395142
5-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538718
4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
CID 62394253
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715
4-(2-bromoethyl)-1-[(2-methoxy-5-methylphenyl)methyl]triazole
CID 62396004
4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539082
N-[[1-[(2,4-difluorophenyl)methyl]triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66193617

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole (CID 62394795) is 4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole is Fc1cc(Br)ccc1Cn1cc(CCBr)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole?
The InChIKey is QNMDCPZOIJVVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2FN3/c12-4-3-10-7-17(16-15-10)6-8-1-2-9(13)5-11(8)14/h1-2,5,7H,3-4,6H2.
What are the key properties of 4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole?
4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole has a molecular weight of 363.03 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole is sourced from PubChem (CID 62394795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).