4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole

C11H11Br2N3 — CID 107627363

IUPAC4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole
SMILESCc1c(Br)cccc1-n1cc(C(C)Br)nn1
InChIInChI=1S/C11H11Br2N3/c1-7-9(13)4-3-5-11(7)16-6-10(8(2)12)14-15-16/h3-6,8H,1-2H3
InChIKeyCHTIFCLTCIIJLI-UHFFFAOYSA-N
MW345.04 g/mol
LogP3.79
Rot. Bonds2

About 4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole

4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole (PubChem CID 107627363) has the molecular formula C11H11Br2N3 and a molecular weight of 345.04 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole
PubChem CID107627363
Molecular FormulaC11H11Br2N3
Molecular Weight345.04 g/mol
Exact Mass342.93
IUPAC Name4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole
SMILESCc1c(Br)cccc1-n1cc(C(C)Br)nn1
InChIInChI=1S/C11H11Br2N3/c1-7-9(13)4-3-5-11(7)16-6-10(8(2)12)14-15-16/h3-6,8H,1-2H3
InChIKeyCHTIFCLTCIIJLI-UHFFFAOYSA-N
XLogP3.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.04
LogP ≤ 53.79
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-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole
CID 81445229
4-(1-bromoethyl)-1-(2-bromophenyl)triazole
CID 81445151
4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
CID 81445129
4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole
CID 81445238
4-(1-bromoethyl)-1-(3-methylphenyl)triazole
CID 81445146
2-[1-(3-bromo-2-methylphenyl)triazol-4-yl]ethanol
CID 107627317
1-[1-(2,3-dimethylphenyl)triazol-4-yl]ethanamine
CID 114419243
4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole
CID 81444887
1-[1-(2-bromo-3-chlorophenyl)triazol-4-yl]ethanol
CID 103481494
1-[1-(3-bromo-2-methylphenyl)-5-methyltriazol-4-yl]ethanamine
CID 107627041
1-[1-(3-fluoro-2-methylphenyl)triazol-4-yl]butan-1-amine
CID 106227069
1-[1-(2,3-dichlorophenyl)triazol-4-yl]ethanamine
CID 114419272

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole (CID 107627363) is 4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole is Cc1c(Br)cccc1-n1cc(C(C)Br)nn1.
What is the InChIKey of 4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole?
The InChIKey is CHTIFCLTCIIJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3/c1-7-9(13)4-3-5-11(7)16-6-10(8(2)12)14-15-16/h3-6,8H,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole?
4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole has a molecular weight of 345.04 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole is sourced from PubChem (CID 107627363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).