1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone

C17H14BrN3O — CID 53319965

IUPAC1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone
SMILESCc1ccc(-c2cn(CC(=O)c3ccc(Br)cc3)nn2)cc1
InChIInChI=1S/C17H14BrN3O/c1-12-2-4-13(5-3-12)16-10-21(20-19-16)11-17(22)14-6-8-15(18)9-7-14/h2-10H,11H2,1H3
InChIKeyVRGLGKSLUGCVDB-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.90
Rot. Bonds4

About 1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone

1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone (PubChem CID 53319965) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone
PubChem CID53319965
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone
SMILESCc1ccc(-c2cn(CC(=O)c3ccc(Br)cc3)nn2)cc1
InChIInChI=1S/C17H14BrN3O/c1-12-2-4-13(5-3-12)16-10-21(20-19-16)11-17(22)14-6-8-15(18)9-7-14/h2-10H,11H2,1H3
InChIKeyVRGLGKSLUGCVDB-UHFFFAOYSA-N
XLogP3.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.90
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-(4-methylphenyl)triazol-1-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone (CID 53319965) is 1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone is Cc1ccc(-c2cn(CC(=O)c3ccc(Br)cc3)nn2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone?
The InChIKey is VRGLGKSLUGCVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O/c1-12-2-4-13(5-3-12)16-10-21(20-19-16)11-17(22)14-6-8-15(18)9-7-14/h2-10H,11H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone?
1-(4-bromophenyl)-2-[4-(4-methylphenyl)triazol-1-yl]ethanone has a molecular weight of 356.22 g/mol, XLogP of 3.90, 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-(4-methylphenyl)triazol-1-yl]ethanone is sourced from PubChem (CID 53319965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).