bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium

C9H15BN8 — CID 139103907

IUPACbis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium
SMILESCn1cc[n+](C)c1.[BH2-](n1cncn1)n1cncn1
InChIInChI=1S/C5H9N2.C4H6BN6/c1-6-3-4-7(2)5-6;1-6-3-10(8-1)5-11-4-7-2-9-11/h3-5H,1-2H3;1-4H,5H2/q+1;-1
InChIKeyCVXDLXJASQYYGF-UHFFFAOYSA-N
MW246.09 g/mol
LogP-1.89
Rot. Bonds2

About bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium

bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium (PubChem CID 139103907) has the molecular formula C9H15BN8 and a molecular weight of 246.09 g/mol. Its IUPAC name is bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium.

Molecular Properties

Compound Namebis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium
PubChem CID139103907
Molecular FormulaC9H15BN8
Molecular Weight246.09 g/mol
Exact Mass246.15
IUPAC Namebis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium
SMILESCn1cc[n+](C)c1.[BH2-](n1cncn1)n1cncn1
InChIInChI=1S/C5H9N2.C4H6BN6/c1-6-3-4-7(2)5-6;1-6-3-10(8-1)5-11-4-7-2-9-11/h3-5H,1-2H3;1-4H,5H2/q+1;-1
InChIKeyCVXDLXJASQYYGF-UHFFFAOYSA-N
XLogP-1.89
TPSA70.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 5-1.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium?
The IUPAC name of bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium (CID 139103907) is bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium.
What is the SMILES notation for bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium?
The canonical SMILES for bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium is Cn1cc[n+](C)c1.[BH2-](n1cncn1)n1cncn1.
What is the InChIKey of bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium?
The InChIKey is CVXDLXJASQYYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2.C4H6BN6/c1-6-3-4-7(2)5-6;1-6-3-10(8-1)5-11-4-7-2-9-11/h3-5H,1-2H3;1-4H,5H2/q+1;-1.
What are the key properties of bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium?
bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium has a molecular weight of 246.09 g/mol, XLogP of -1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,4-triazol-1-yl)boranuide;1,3-dimethylimidazol-1-ium is sourced from PubChem (CID 139103907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).