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

C12H14BrN3 — CID 62394253

IUPAC4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
SMILESCc1ccccc1Cn1cc(CCBr)nn1
InChIInChI=1S/C12H14BrN3/c1-10-4-2-3-5-11(10)8-16-9-12(6-7-13)14-15-16/h2-5,9H,6-8H2,1H3
InChIKeyXVLYKHVLKORNHH-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.57
Rot. Bonds4

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

4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole (PubChem CID 62394253) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole.

Molecular Properties

Compound Name4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
PubChem CID62394253
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole
SMILESCc1ccccc1Cn1cc(CCBr)nn1
InChIInChI=1S/C12H14BrN3/c1-10-4-2-3-5-11(10)8-16-9-12(6-7-13)14-15-16/h2-5,9H,6-8H2,1H3
InChIKeyXVLYKHVLKORNHH-UHFFFAOYSA-N
XLogP2.57
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole?
The IUPAC name of 4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole (CID 62394253) is 4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole.
What is the SMILES notation for 4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole?
The canonical SMILES for 4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole is Cc1ccccc1Cn1cc(CCBr)nn1.
What is the InChIKey of 4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole?
The InChIKey is XVLYKHVLKORNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-10-4-2-3-5-11(10)8-16-9-12(6-7-13)14-15-16/h2-5,9H,6-8H2,1H3.
What are the key properties of 4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole?
4-(2-bromoethyl)-1-[(2-methylphenyl)methyl]triazole has a molecular weight of 280.17 g/mol, XLogP of 2.57, 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-methylphenyl)methyl]triazole is sourced from PubChem (CID 62394253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).