4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole

C11H11BrClN3 — CID 107627384

IUPAC4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole
SMILESCc1ccc(Cl)c(-n2cc(CCBr)nn2)c1
InChIInChI=1S/C11H11BrClN3/c1-8-2-3-10(13)11(6-8)16-7-9(4-5-12)14-15-16/h2-3,6-7H,4-5H2,1H3
InChIKeyGXFBQCVZGKSFIG-UHFFFAOYSA-N
MW300.59 g/mol
LogP3.17
Rot. Bonds3

About 4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole

4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole (PubChem CID 107627384) has the molecular formula C11H11BrClN3 and a molecular weight of 300.59 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole
PubChem CID107627384
Molecular FormulaC11H11BrClN3
Molecular Weight300.59 g/mol
Exact Mass298.98
IUPAC Name4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole
SMILESCc1ccc(Cl)c(-n2cc(CCBr)nn2)c1
InChIInChI=1S/C11H11BrClN3/c1-8-2-3-10(13)11(6-8)16-7-9(4-5-12)14-15-16/h2-3,6-7H,4-5H2,1H3
InChIKeyGXFBQCVZGKSFIG-UHFFFAOYSA-N
XLogP3.17
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.59
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

4-(2-bromoethyl)-1-(2,5-dichlorophenyl)triazole
CID 62401728
4-(2-bromoethyl)-1-(2-chloro-5-methoxyphenyl)triazole
CID 62401920
1-(2-chloro-5-methylphenyl)triazol-4-amine
CID 107627716
5-[1-(2-chloro-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538550
[1-(5-bromo-2-chlorophenyl)triazol-4-yl]methanol
CID 62907899
3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369431
3-[1-(2-hydroxy-5-methylphenyl)triazol-4-yl]propanoic acid
CID 82369441
4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874
4-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]triazole
CID 62395142
1-[1-(2-chloro-5-fluorophenyl)triazol-4-yl]-N-methylmethanamine
CID 107531115
5-[1-(2,5-dichlorophenyl)triazol-4-yl]pentanoic acid
CID 104538584
5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 104538558

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole?
The IUPAC name of 4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole (CID 107627384) is 4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole is Cc1ccc(Cl)c(-n2cc(CCBr)nn2)c1.
What is the InChIKey of 4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole?
The InChIKey is GXFBQCVZGKSFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClN3/c1-8-2-3-10(13)11(6-8)16-7-9(4-5-12)14-15-16/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole?
4-(2-bromoethyl)-1-(2-chloro-5-methylphenyl)triazole has a molecular weight of 300.59 g/mol, XLogP of 3.17, 3 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-chloro-5-methylphenyl)triazole is sourced from PubChem (CID 107627384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).