[5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium

C7H9BrN6O — CID 171762825

IUPAC[5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium
SMILESCn1c(Cn2cnc(Br)n2)cnc1[NH2+][O-]
InChIInChI=1S/C7H9BrN6O/c1-13-5(2-9-7(13)12-15)3-14-4-10-6(8)11-14/h2,4H,3,12H2,1H3
InChIKeySNAREGBCUUVKNZ-UHFFFAOYSA-N
MW273.09 g/mol
LogP-0.48
Rot. Bonds3

About [5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium

[5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium (PubChem CID 171762825) has the molecular formula C7H9BrN6O and a molecular weight of 273.09 g/mol. Its IUPAC name is [5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium.

Molecular Properties

Compound Name[5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium
PubChem CID171762825
Molecular FormulaC7H9BrN6O
Molecular Weight273.09 g/mol
Exact Mass272.00
IUPAC Name[5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium
SMILESCn1c(Cn2cnc(Br)n2)cnc1[NH2+][O-]
InChIInChI=1S/C7H9BrN6O/c1-13-5(2-9-7(13)12-15)3-14-4-10-6(8)11-14/h2,4H,3,12H2,1H3
InChIKeySNAREGBCUUVKNZ-UHFFFAOYSA-N
XLogP-0.48
TPSA88.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium?
The IUPAC name of [5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium (CID 171762825) is [5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium.
What is the SMILES notation for [5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium?
The canonical SMILES for [5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium is Cn1c(Cn2cnc(Br)n2)cnc1[NH2+][O-].
What is the InChIKey of [5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium?
The InChIKey is SNAREGBCUUVKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN6O/c1-13-5(2-9-7(13)12-15)3-14-4-10-6(8)11-14/h2,4H,3,12H2,1H3.
What are the key properties of [5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium?
[5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium has a molecular weight of 273.09 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-oxidoazanium is sourced from PubChem (CID 171762825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).