2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

C7H10BrN3O — CID 58204489

IUPAC2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCC(C)n1ncnc1C(=O)CBr
InChIInChI=1S/C7H10BrN3O/c1-5(2)11-7(6(12)3-8)9-4-10-11/h4-5H,3H2,1-2H3
InChIKeyCSFDXXWZGBUKOG-UHFFFAOYSA-N
MW232.08 g/mol
LogP1.44
Rot. Bonds3

About 2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone

2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (PubChem CID 58204489) has the molecular formula C7H10BrN3O and a molecular weight of 232.08 g/mol. Its IUPAC name is 2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
PubChem CID58204489
Molecular FormulaC7H10BrN3O
Molecular Weight232.08 g/mol
Exact Mass231.00
IUPAC Name2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCC(C)n1ncnc1C(=O)CBr
InChIInChI=1S/C7H10BrN3O/c1-5(2)11-7(6(12)3-8)9-4-10-11/h4-5H,3H2,1-2H3
InChIKeyCSFDXXWZGBUKOG-UHFFFAOYSA-N
XLogP1.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.08
LogP ≤ 51.44
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-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (CID 58204489) is 2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is CC(C)n1ncnc1C(=O)CBr.
What is the InChIKey of 2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is CSFDXXWZGBUKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O/c1-5(2)11-7(6(12)3-8)9-4-10-11/h4-5H,3H2,1-2H3.
What are the key properties of 2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 232.08 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 58204489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).