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

C8H12BrN6O+ — CID 165113307

IUPAC[5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium
SMILESCO[NH2+]c1ncc(Cn2ncnc2Br)n1C
InChIInChI=1S/C8H11BrN6O/c1-14-6(3-10-8(14)13-16-2)4-15-7(9)11-5-12-15/h3,5H,4H2,1-2H3,(H,10,13)/p+1
InChIKeyQHZWMXKFYIEFLX-UHFFFAOYSA-O
MW288.13 g/mol
LogP-0.42
Rot. Bonds4

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

[5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium (PubChem CID 165113307) has the molecular formula C8H12BrN6O+ and a molecular weight of 288.13 g/mol. Its IUPAC name is [5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium.

Molecular Properties

Compound Name[5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium
PubChem CID165113307
Molecular FormulaC8H12BrN6O+
Molecular Weight288.13 g/mol
Exact Mass287.03
IUPAC Name[5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium
SMILESCO[NH2+]c1ncc(Cn2ncnc2Br)n1C
InChIInChI=1S/C8H11BrN6O/c1-14-6(3-10-8(14)13-16-2)4-15-7(9)11-5-12-15/h3,5H,4H2,1-2H3,(H,10,13)/p+1
InChIKeyQHZWMXKFYIEFLX-UHFFFAOYSA-O
XLogP-0.42
TPSA74.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 5-0.42
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-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium?
The IUPAC name of [5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium (CID 165113307) is [5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium.
What is the SMILES notation for [5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium?
The canonical SMILES for [5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium is CO[NH2+]c1ncc(Cn2ncnc2Br)n1C.
What is the InChIKey of [5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium?
The InChIKey is QHZWMXKFYIEFLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11BrN6O/c1-14-6(3-10-8(14)13-16-2)4-15-7(9)11-5-12-15/h3,5H,4H2,1-2H3,(H,10,13)/p+1.
What are the key properties of [5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium?
[5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium has a molecular weight of 288.13 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(5-bromo-1,2,4-triazol-1-yl)methyl]-1-methylimidazol-2-yl]-methoxyazanium is sourced from PubChem (CID 165113307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).