1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone

C18H14Br2N3O2+ — CID 4309638

IUPAC1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone
SMILESO=C(Cn1c[n+](CC(=O)c2ccc(Br)cc2)cn1)c1ccc(Br)cc1
InChIInChI=1S/C18H14Br2N3O2/c19-15-5-1-13(2-6-15)17(24)9-22-11-21-23(12-22)10-18(25)14-3-7-16(20)8-4-14/h1-8,11-12H,9-10H2/q+1
InChIKeyNYTHFWPKYPPCGA-UHFFFAOYSA-N
MW464.14 g/mol
LogP3.46
Rot. Bonds6

About 1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone

1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone (PubChem CID 4309638) has the molecular formula C18H14Br2N3O2+ and a molecular weight of 464.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone
PubChem CID4309638
Molecular FormulaC18H14Br2N3O2+
Molecular Weight464.14 g/mol
Exact Mass461.94
IUPAC Name1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone
SMILESO=C(Cn1c[n+](CC(=O)c2ccc(Br)cc2)cn1)c1ccc(Br)cc1
InChIInChI=1S/C18H14Br2N3O2/c19-15-5-1-13(2-6-15)17(24)9-22-11-21-23(12-22)10-18(25)14-3-7-16(20)8-4-14/h1-8,11-12H,9-10H2/q+1
InChIKeyNYTHFWPKYPPCGA-UHFFFAOYSA-N
XLogP3.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.14
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone (CID 4309638) is 1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone is O=C(Cn1c[n+](CC(=O)c2ccc(Br)cc2)cn1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone?
The InChIKey is NYTHFWPKYPPCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N3O2/c19-15-5-1-13(2-6-15)17(24)9-22-11-21-23(12-22)10-18(25)14-3-7-16(20)8-4-14/h1-8,11-12H,9-10H2/q+1.
What are the key properties of 1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone?
1-(4-bromophenyl)-2-[4-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone has a molecular weight of 464.14 g/mol, XLogP of 3.46, 6 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-[2-(4-bromophenyl)-2-oxoethyl]-1,2,4-triazol-4-ium-1-yl]ethanone is sourced from PubChem (CID 4309638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).