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

C8H11BrN6O — CID 165113247

IUPAC5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine
SMILESCONc1ncc(Cn2cnc(Br)n2)n1C
InChIInChI=1S/C8H11BrN6O/c1-14-6(3-10-8(14)13-16-2)4-15-5-11-7(9)12-15/h3,5H,4H2,1-2H3,(H,10,13)
InChIKeyILLWVIHGYLZGDF-UHFFFAOYSA-N
MW287.12 g/mol
LogP0.80
Rot. Bonds4

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

5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine (PubChem CID 165113247) has the molecular formula C8H11BrN6O and a molecular weight of 287.12 g/mol. Its IUPAC name is 5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine.

Molecular Properties

Compound Name5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine
PubChem CID165113247
Molecular FormulaC8H11BrN6O
Molecular Weight287.12 g/mol
Exact Mass286.02
IUPAC Name5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine
SMILESCONc1ncc(Cn2cnc(Br)n2)n1C
InChIInChI=1S/C8H11BrN6O/c1-14-6(3-10-8(14)13-16-2)4-15-5-11-7(9)12-15/h3,5H,4H2,1-2H3,(H,10,13)
InChIKeyILLWVIHGYLZGDF-UHFFFAOYSA-N
XLogP0.80
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-N-methoxy-1-methylimidazol-2-amine?
The IUPAC name of 5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine (CID 165113247) is 5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine.
What is the SMILES notation for 5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine?
The canonical SMILES for 5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine is CONc1ncc(Cn2cnc(Br)n2)n1C.
What is the InChIKey of 5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine?
The InChIKey is ILLWVIHGYLZGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN6O/c1-14-6(3-10-8(14)13-16-2)4-15-5-11-7(9)12-15/h3,5H,4H2,1-2H3,(H,10,13).
What are the key properties of 5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine?
5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine has a molecular weight of 287.12 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-1,2,4-triazol-1-yl)methyl]-N-methoxy-1-methylimidazol-2-amine is sourced from PubChem (CID 165113247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).