1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide

C12H16I3N6Pd- — CID 159175822

IUPAC1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide
SMILESI.II.[CH3-].[Pd].c1ccc(Cn2ccnn2)cc1.c1cn[nH]n1
InChIInChI=1S/C9H9N3.C2H3N3.CH3.I2.HI.Pd/c1-2-4-9(5-3-1)8-12-7-6-10-11-12;1-2-4-5-3-1;;1-2;;/h1-7H,8H2;1-2H,(H,3,4,5);1H3;;1H;/q;;-1;;;
InChIKeyGOPBKKXBJFSQBF-UHFFFAOYSA-N
MW731.43 g/mol
LogP3.97
Rot. Bonds2

About 1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide

1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide (PubChem CID 159175822) has the molecular formula C12H16I3N6Pd- and a molecular weight of 731.43 g/mol. Its IUPAC name is 1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide.

Molecular Properties

Compound Name1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide
PubChem CID159175822
Molecular FormulaC12H16I3N6Pd-
Molecular Weight731.43 g/mol
Exact Mass730.76
IUPAC Name1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide
SMILESI.II.[CH3-].[Pd].c1ccc(Cn2ccnn2)cc1.c1cn[nH]n1
InChIInChI=1S/C9H9N3.C2H3N3.CH3.I2.HI.Pd/c1-2-4-9(5-3-1)8-12-7-6-10-11-12;1-2-4-5-3-1;;1-2;;/h1-7H,8H2;1-2H,(H,3,4,5);1H3;;1H;/q;;-1;;;
InChIKeyGOPBKKXBJFSQBF-UHFFFAOYSA-N
XLogP3.97
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide?
The IUPAC name of 1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide (CID 159175822) is 1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide.
What is the SMILES notation for 1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide?
The canonical SMILES for 1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide is I.II.[CH3-].[Pd].c1ccc(Cn2ccnn2)cc1.c1cn[nH]n1.
What is the InChIKey of 1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide?
The InChIKey is GOPBKKXBJFSQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3.C2H3N3.CH3.I2.HI.Pd/c1-2-4-9(5-3-1)8-12-7-6-10-11-12;1-2-4-5-3-1;;1-2;;/h1-7H,8H2;1-2H,(H,3,4,5);1H3;;1H;/q;;-1;;;.
What are the key properties of 1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide?
1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide has a molecular weight of 731.43 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyltriazole;carbanide;molecular iodine;palladium;2H-triazole;hydroiodide is sourced from PubChem (CID 159175822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).