1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone

C13H15BrN3O+ — CID 23269774

IUPAC1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone
SMILESCc1nn(C)c(C)[n+]1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN3O/c1-9-15-16(3)10(2)17(9)8-13(18)11-4-6-12(14)7-5-11/h4-7H,8H2,1-3H3/q+1
InChIKeyQQQGPKFIRYRQPU-UHFFFAOYSA-N
MW309.19 g/mol
LogP1.97
Rot. Bonds3

About 1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone

1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone (PubChem CID 23269774) has the molecular formula C13H15BrN3O+ and a molecular weight of 309.19 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone
PubChem CID23269774
Molecular FormulaC13H15BrN3O+
Molecular Weight309.19 g/mol
Exact Mass308.04
IUPAC Name1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone
SMILESCc1nn(C)c(C)[n+]1CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H15BrN3O/c1-9-15-16(3)10(2)17(9)8-13(18)11-4-6-12(14)7-5-11/h4-7H,8H2,1-3H3/q+1
InChIKeyQQQGPKFIRYRQPU-UHFFFAOYSA-N
XLogP1.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone (CID 23269774) is 1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone is Cc1nn(C)c(C)[n+]1CC(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone?
The InChIKey is QQQGPKFIRYRQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN3O/c1-9-15-16(3)10(2)17(9)8-13(18)11-4-6-12(14)7-5-11/h4-7H,8H2,1-3H3/q+1.
What are the key properties of 1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone?
1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone has a molecular weight of 309.19 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone is sourced from PubChem (CID 23269774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).