1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide

C12H18BN11 — CID 139103906

IUPAC1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide
SMILESCc1n(C)cc[n+]1C.c1ncn([BH-](n2cncn2)n2cncn2)n1
InChIInChI=1S/C6H7BN9.C6H11N2/c1-8-4-14(11-1)7(15-5-9-2-12-15)16-6-10-3-13-16;1-6-7(2)4-5-8(6)3/h1-7H;4-5H,1-3H3/q-1;+1
InChIKeyYUMAEAZYIIUESP-UHFFFAOYSA-N
MW327.17 g/mol
LogP-1.72
Rot. Bonds3

About 1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide

1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide (PubChem CID 139103906) has the molecular formula C12H18BN11 and a molecular weight of 327.17 g/mol. Its IUPAC name is 1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide.

Molecular Properties

Compound Name1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide
PubChem CID139103906
Molecular FormulaC12H18BN11
Molecular Weight327.17 g/mol
Exact Mass327.18
IUPAC Name1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide
SMILESCc1n(C)cc[n+]1C.c1ncn([BH-](n2cncn2)n2cncn2)n1
InChIInChI=1S/C6H7BN9.C6H11N2/c1-8-4-14(11-1)7(15-5-9-2-12-15)16-6-10-3-13-16;1-6-7(2)4-5-8(6)3/h1-7H;4-5H,1-3H3/q-1;+1
InChIKeyYUMAEAZYIIUESP-UHFFFAOYSA-N
XLogP-1.72
TPSA100.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 5-1.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide?
The IUPAC name of 1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide (CID 139103906) is 1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide.
What is the SMILES notation for 1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide?
The canonical SMILES for 1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide is Cc1n(C)cc[n+]1C.c1ncn([BH-](n2cncn2)n2cncn2)n1.
What is the InChIKey of 1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide?
The InChIKey is YUMAEAZYIIUESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BN9.C6H11N2/c1-8-4-14(11-1)7(15-5-9-2-12-15)16-6-10-3-13-16;1-6-7(2)4-5-8(6)3/h1-7H;4-5H,1-3H3/q-1;+1.
What are the key properties of 1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide?
1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide has a molecular weight of 327.17 g/mol, XLogP of -1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethylimidazol-1-ium;tris(1,2,4-triazol-1-yl)boranuide is sourced from PubChem (CID 139103906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).