4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole

C11H11BrClN3 — CID 62393715

IUPAC4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
SMILESClc1ccccc1Cn1cc(CCBr)nn1
InChIInChI=1S/C11H11BrClN3/c12-6-5-10-8-16(15-14-10)7-9-3-1-2-4-11(9)13/h1-4,8H,5-7H2
InChIKeyBSEVKCGYJNAZRS-UHFFFAOYSA-N
MW300.59 g/mol
LogP2.92
Rot. Bonds4

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

4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole (PubChem CID 62393715) has the molecular formula C11H11BrClN3 and a molecular weight of 300.59 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
PubChem CID62393715
Molecular FormulaC11H11BrClN3
Molecular Weight300.59 g/mol
Exact Mass298.98
IUPAC Name4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole
SMILESClc1ccccc1Cn1cc(CCBr)nn1
InChIInChI=1S/C11H11BrClN3/c12-6-5-10-8-16(15-14-10)7-9-3-1-2-4-11(9)13/h1-4,8H,5-7H2
InChIKeyBSEVKCGYJNAZRS-UHFFFAOYSA-N
XLogP2.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.59
LogP ≤ 52.92
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-methylphenyl)methyl]triazole
CID 62394253
4-(2-bromoethyl)-1-[(5-chloro-2-fluorophenyl)methyl]triazole
CID 103049589
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazole
CID 62396005
4-(2-bromoethyl)-1-[2-(2-chlorophenoxy)ethyl]triazole
CID 62395128
3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 62394421
2-[1-[(3-chloro-2-fluorophenyl)methyl]triazol-4-yl]ethanamine
CID 102858574
4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole
CID 62395142
[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]methanol
CID 107309596
2-bromo-3-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-fluoropyridine
CID 165487157
4-(2-bromoethyl)-1-[(4-bromo-2-fluorophenyl)methyl]triazole
CID 62394795
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-3-chloro-4-methylquinoline
CID 62395316
2-[[4-(2-bromoethyl)triazol-1-yl]methyl]-6-methylpyridine
CID 79261155

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole (CID 62393715) is 4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole is Clc1ccccc1Cn1cc(CCBr)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole?
The InChIKey is BSEVKCGYJNAZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3/c12-6-5-10-8-16(15-14-10)7-9-3-1-2-4-11(9)13/h1-4,8H,5-7H2.
What are the key properties of 4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole?
4-(2-bromoethyl)-1-[(2-chlorophenyl)methyl]triazole has a molecular weight of 300.59 g/mol, XLogP of 2.92, 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-[(2-chlorophenyl)methyl]triazole is sourced from PubChem (CID 62393715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).