2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone

C10H8BrN3O — CID 15682517

IUPAC2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(c1ccccc1)C(Br)n1cncn1
InChIInChI=1S/C10H8BrN3O/c11-10(14-7-12-6-13-14)9(15)8-4-2-1-3-5-8/h1-7,10H
InChIKeyBVVKXVVPVKHMJL-UHFFFAOYSA-N
MW266.10 g/mol
LogP2.05
Rot. Bonds3

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

2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 15682517) has the molecular formula C10H8BrN3O and a molecular weight of 266.10 g/mol. Its IUPAC name is 2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID15682517
Molecular FormulaC10H8BrN3O
Molecular Weight266.10 g/mol
Exact Mass264.99
IUPAC Name2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
SMILESO=C(c1ccccc1)C(Br)n1cncn1
InChIInChI=1S/C10H8BrN3O/c11-10(14-7-12-6-13-14)9(15)8-4-2-1-3-5-8/h1-7,10H
InChIKeyBVVKXVVPVKHMJL-UHFFFAOYSA-N
XLogP2.05
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.10
LogP ≤ 52.05
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-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone (CID 15682517) is 2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone is O=C(c1ccccc1)C(Br)n1cncn1.
What is the InChIKey of 2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is BVVKXVVPVKHMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN3O/c11-10(14-7-12-6-13-14)9(15)8-4-2-1-3-5-8/h1-7,10H.
What are the key properties of 2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone?
2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 266.10 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-phenyl-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 15682517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).