1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide

C13H13Br2N3OS — CID 167313283

IUPAC1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide
SMILESO=C(C[n+]1cnn(C2CSC2)c1)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C13H13BrN3OS.BrH/c14-11-3-1-10(2-4-11)13(18)5-16-8-15-17(9-16)12-6-19-7-12;/h1-4,8-9,12H,5-7H2;1H/q+1;/p-1
InChIKeyLVAPSEUWLDUHMO-UHFFFAOYSA-M
MW419.14 g/mol
LogP-0.89
Rot. Bonds4

About 1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide

1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide (PubChem CID 167313283) has the molecular formula C13H13Br2N3OS and a molecular weight of 419.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide
PubChem CID167313283
Molecular FormulaC13H13Br2N3OS
Molecular Weight419.14 g/mol
Exact Mass416.91
IUPAC Name1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide
SMILESO=C(C[n+]1cnn(C2CSC2)c1)c1ccc(Br)cc1.[Br-]
InChIInChI=1S/C13H13BrN3OS.BrH/c14-11-3-1-10(2-4-11)13(18)5-16-8-15-17(9-16)12-6-19-7-12;/h1-4,8-9,12H,5-7H2;1H/q+1;/p-1
InChIKeyLVAPSEUWLDUHMO-UHFFFAOYSA-M
XLogP-0.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.14
LogP ≤ 5-0.89
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-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide?
The IUPAC name of 1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide (CID 167313283) is 1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide.
What is the SMILES notation for 1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide?
The canonical SMILES for 1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide is O=C(C[n+]1cnn(C2CSC2)c1)c1ccc(Br)cc1.[Br-].
What is the InChIKey of 1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide?
The InChIKey is LVAPSEUWLDUHMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13BrN3OS.BrH/c14-11-3-1-10(2-4-11)13(18)5-16-8-15-17(9-16)12-6-19-7-12;/h1-4,8-9,12H,5-7H2;1H/q+1;/p-1.
What are the key properties of 1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide?
1-(4-bromophenyl)-2-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide has a molecular weight of 419.14 g/mol, XLogP of -0.89, 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-[1-(thietan-3-yl)-1,2,4-triazol-4-ium-4-yl]ethanone bromide is sourced from PubChem (CID 167313283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).