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

C11H12BrN3 — CID 81445146

IUPAC4-(1-bromoethyl)-1-(3-methylphenyl)triazole
SMILESCc1cccc(-n2cc(C(C)Br)nn2)c1
InChIInChI=1S/C11H12BrN3/c1-8-4-3-5-10(6-8)15-7-11(9(2)12)13-14-15/h3-7,9H,1-2H3
InChIKeyGJJQFOFKEOCVFM-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.03
Rot. Bonds2

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

4-(1-bromoethyl)-1-(3-methylphenyl)triazole (PubChem CID 81445146) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 4-(1-bromoethyl)-1-(3-methylphenyl)triazole.

Molecular Properties

Compound Name4-(1-bromoethyl)-1-(3-methylphenyl)triazole
PubChem CID81445146
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name4-(1-bromoethyl)-1-(3-methylphenyl)triazole
SMILESCc1cccc(-n2cc(C(C)Br)nn2)c1
InChIInChI=1S/C11H12BrN3/c1-8-4-3-5-10(6-8)15-7-11(9(2)12)13-14-15/h3-7,9H,1-2H3
InChIKeyGJJQFOFKEOCVFM-UHFFFAOYSA-N
XLogP3.03
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.03
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

1-[1-(3-methylphenyl)triazol-4-yl]propan-1-amine
CID 106226775
4-(1-bromoethyl)-1-(4-propan-2-ylphenyl)triazole
CID 81444887
4-(1-bromoethyl)-1-(2,3-dimethylphenyl)triazole
CID 81445229
1-(3-methylphenyl)-4-(4-methylphenyl)triazole
CID 153378101
4-(1-bromoethyl)-1-(3,4,5-trifluorophenyl)triazole
CID 81449682
4-(1-bromoethyl)-1-(3-bromo-2-methylphenyl)triazole
CID 107627363
4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
CID 81448768
4-(1-bromoethyl)-1-(2-bromophenyl)triazole
CID 81445151
4-(1-bromoethyl)-1-(2,3-dichlorophenyl)triazole
CID 81445238
4-(1-bromoethyl)-1-(2-methyl-3-nitrophenyl)triazole
CID 81445129
(1R)-1-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
CID 129393829
4-(1-chloroethyl)-1-phenyltriazole
CID 71756176

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)-1-(3-methylphenyl)triazole?
The IUPAC name of 4-(1-bromoethyl)-1-(3-methylphenyl)triazole (CID 81445146) is 4-(1-bromoethyl)-1-(3-methylphenyl)triazole.
What is the SMILES notation for 4-(1-bromoethyl)-1-(3-methylphenyl)triazole?
The canonical SMILES for 4-(1-bromoethyl)-1-(3-methylphenyl)triazole is Cc1cccc(-n2cc(C(C)Br)nn2)c1.
What is the InChIKey of 4-(1-bromoethyl)-1-(3-methylphenyl)triazole?
The InChIKey is GJJQFOFKEOCVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c1-8-4-3-5-10(6-8)15-7-11(9(2)12)13-14-15/h3-7,9H,1-2H3.
What are the key properties of 4-(1-bromoethyl)-1-(3-methylphenyl)triazole?
4-(1-bromoethyl)-1-(3-methylphenyl)triazole has a molecular weight of 266.14 g/mol, XLogP of 3.03, 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-methylphenyl)triazole is sourced from PubChem (CID 81445146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).