2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide

C17H15Br2N3O — CID 46185139

IUPAC2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(Cn1c[n+](Cc2ccc(Br)cc2)cn1)c1ccccc1.[Br-]
InChIInChI=1S/C17H15BrN3O.BrH/c18-16-8-6-14(7-9-16)10-20-12-19-21(13-20)11-17(22)15-4-2-1-3-5-15;/h1-9,12-13H,10-11H2;1H/q+1;/p-1
InChIKeyBOENZYMHOZSUMA-UHFFFAOYSA-M
MW437.14 g/mol
LogP-0.13
Rot. Bonds5

About 2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide

2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide (PubChem CID 46185139) has the molecular formula C17H15Br2N3O and a molecular weight of 437.14 g/mol. Its IUPAC name is 2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide.

Molecular Properties

Compound Name2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide
PubChem CID46185139
Molecular FormulaC17H15Br2N3O
Molecular Weight437.14 g/mol
Exact Mass434.96
IUPAC Name2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide
SMILESO=C(Cn1c[n+](Cc2ccc(Br)cc2)cn1)c1ccccc1.[Br-]
InChIInChI=1S/C17H15BrN3O.BrH/c18-16-8-6-14(7-9-16)10-20-12-19-21(13-20)11-17(22)15-4-2-1-3-5-15;/h1-9,12-13H,10-11H2;1H/q+1;/p-1
InChIKeyBOENZYMHOZSUMA-UHFFFAOYSA-M
XLogP-0.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.14
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-1,2,4-triazol-4-ium-1-yl)-1-phenylethanone
CID 774934
1-(4-bromophenyl)-2-(4-phenylpyrazol-1-yl)ethanone
CID 62770279
2-(3-benzylimidazol-3-ium-1-yl)-1-phenylethanone chloride
CID 87584554
4-benzyl-1-pentyl-1,2,4-triazol-4-ium chloride
CID 146109962
1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone
CID 71726928
nitro-[1-[2-oxo-2-(4-phenylphenyl)ethyl]-1,2,4-triazol-4-ium-4-yl]azanide
CID 135121725
1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 603161
1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 2764809
1-(3-bromophenyl)-2-(4-bromopyrazol-1-yl)ethanone
CID 61035282
(E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid
CID 118672351
4-(4-bromopyrazol-1-yl)-1-phenylbutan-1-one
CID 54910023
2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 10385378

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide?
The IUPAC name of 2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide (CID 46185139) is 2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide.
What is the SMILES notation for 2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide?
The canonical SMILES for 2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide is O=C(Cn1c[n+](Cc2ccc(Br)cc2)cn1)c1ccccc1.[Br-].
What is the InChIKey of 2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide?
The InChIKey is BOENZYMHOZSUMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15BrN3O.BrH/c18-16-8-6-14(7-9-16)10-20-12-19-21(13-20)11-17(22)15-4-2-1-3-5-15;/h1-9,12-13H,10-11H2;1H/q+1;/p-1.
What are the key properties of 2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide?
2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 437.14 g/mol, XLogP of -0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]-1-phenylethanone bromide is sourced from PubChem (CID 46185139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).