4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole

C11H10BrClFN3 — CID 103049589

IUPAC4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole
SMILESFc1ccc(Cl)cc1Cn1cc(CCBr)nn1
InChIInChI=1S/C11H10BrClFN3/c12-4-3-10-7-17(16-15-10)6-8-5-9(13)1-2-11(8)14/h1-2,5,7H,3-4,6H2
InChIKeyMVKJUVAYIKZBGG-UHFFFAOYSA-N
MW318.58 g/mol
LogP3.06
Rot. Bonds4

About 4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole

4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole (PubChem CID 103049589) has the molecular formula C11H10BrClFN3 and a molecular weight of 318.58 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole
PubChem CID103049589
Molecular FormulaC11H10BrClFN3
Molecular Weight318.58 g/mol
Exact Mass316.97
IUPAC Name4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole
SMILESFc1ccc(Cl)cc1Cn1cc(CCBr)nn1
InChIInChI=1S/C11H10BrClFN3/c12-4-3-10-7-17(16-15-10)6-8-5-9(13)1-2-11(8)14/h1-2,5,7H,3-4,6H2
InChIKeyMVKJUVAYIKZBGG-UHFFFAOYSA-N
XLogP3.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.58
LogP ≤ 53.06
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-[(4-bromo-2-fluorophenyl)methyl]triazole
CID 62394795
4-(2-bromoethyl)-1-[(3,4-difluorophenyl)methyl]triazole
CID 82930440
4-(chloromethyl)-1-[(2,5-difluorophenyl)methyl]triazole
CID 62400645
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
CID 62393715
2-bromo-3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-fluoropyridine
CID 165487157
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-chloroimidazo[1,2-a]pyridine
CID 62393880
4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole
CID 62395142
[1-[(2,5-difluorophenyl)methyl]triazol-4-yl]methanol
CID 62399428
[1-[(2,5-dichlorophenyl)methyl]triazol-4-yl]methanol
CID 65318810
4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
CID 62394253
5-[1-[(5-bromo-2-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538718
4-(2-chloroethyl)-1-[(2,4-difluorophenyl)methyl]triazole
CID 62400097

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole (CID 103049589) is 4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole is Fc1ccc(Cl)cc1Cn1cc(CCBr)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole?
The InChIKey is MVKJUVAYIKZBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClFN3/c12-4-3-10-7-17(16-15-10)6-8-5-9(13)1-2-11(8)14/h1-2,5,7H,3-4,6H2.
What are the key properties of 4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole?
4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole has a molecular weight of 318.58 g/mol, XLogP of 3.06, 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-[(5-chloro-2-fluorophenyl)methyl]triazole is sourced from PubChem (CID 103049589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).