2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one

C11H12BrN3O — CID 166063686

IUPAC2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2cnn(CCBr)c2=O)cc1
InChIInChI=1S/C11H12BrN3O/c1-9-2-4-10(5-3-9)14-8-13-15(7-6-12)11(14)16/h2-5,8H,6-7H2,1H3
InChIKeyHZAUIANGRUZJRE-UHFFFAOYSA-N
MW282.14 g/mol
LogP1.74
Rot. Bonds3

About 2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one

2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one (PubChem CID 166063686) has the molecular formula C11H12BrN3O and a molecular weight of 282.14 g/mol. Its IUPAC name is 2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one
PubChem CID166063686
Molecular FormulaC11H12BrN3O
Molecular Weight282.14 g/mol
Exact Mass281.02
IUPAC Name2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one
SMILESCc1ccc(-n2cnn(CCBr)c2=O)cc1
InChIInChI=1S/C11H12BrN3O/c1-9-2-4-10(5-3-9)14-8-13-15(7-6-12)11(14)16/h2-5,8H,6-7H2,1H3
InChIKeyHZAUIANGRUZJRE-UHFFFAOYSA-N
XLogP1.74
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The IUPAC name of 2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one (CID 166063686) is 2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The canonical SMILES for 2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one is Cc1ccc(-n2cnn(CCBr)c2=O)cc1.
What is the InChIKey of 2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one?
The InChIKey is HZAUIANGRUZJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O/c1-9-2-4-10(5-3-9)14-8-13-15(7-6-12)11(14)16/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one?
2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one has a molecular weight of 282.14 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-4-(4-methylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166063686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).