1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone

C16H12BrN3O — CID 52941129

IUPAC1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone
SMILESO=C(Cn1cc(-c2ccccc2)nn1)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O/c17-14-8-6-13(7-9-14)16(21)11-20-10-15(18-19-20)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyNNSVZVMPVFOEDF-UHFFFAOYSA-N
MW342.20 g/mol
LogP3.59
Rot. Bonds4

About 1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone

1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone (PubChem CID 52941129) has the molecular formula C16H12BrN3O and a molecular weight of 342.20 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone
PubChem CID52941129
Molecular FormulaC16H12BrN3O
Molecular Weight342.20 g/mol
Exact Mass341.02
IUPAC Name1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone
SMILESO=C(Cn1cc(-c2ccccc2)nn1)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrN3O/c17-14-8-6-13(7-9-14)16(21)11-20-10-15(18-19-20)12-4-2-1-3-5-12/h1-10H,11H2
InChIKeyNNSVZVMPVFOEDF-UHFFFAOYSA-N
XLogP3.59
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone (CID 52941129) is 1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone is O=C(Cn1cc(-c2ccccc2)nn1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone?
The InChIKey is NNSVZVMPVFOEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3O/c17-14-8-6-13(7-9-14)16(21)11-20-10-15(18-19-20)12-4-2-1-3-5-12/h1-10H,11H2.
What are the key properties of 1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone?
1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone has a molecular weight of 342.20 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)ethanone is sourced from PubChem (CID 52941129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).