iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide

C11H5IrN4- — CID 58517983

IUPACiridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide
SMILES[C-]#[N+]c1cc[c-]c2c1ccn1ncnc21.[Ir]
InChIInChI=1S/C11H5N4.Ir/c1-12-10-4-2-3-9-8(10)5-6-15-11(9)13-7-14-15;/h2,4-7H;/q-1;
InChIKeyKZGCLKHEEBORKM-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.23
Rot. Bonds

About iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide

iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide (PubChem CID 58517983) has the molecular formula C11H5IrN4- and a molecular weight of 385.41 g/mol. Its IUPAC name is iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide.

Molecular Properties

Compound Nameiridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide
PubChem CID58517983
Molecular FormulaC11H5IrN4-
Molecular Weight385.41 g/mol
Exact Mass386.01
IUPAC Nameiridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide
SMILES[C-]#[N+]c1cc[c-]c2c1ccn1ncnc21.[Ir]
InChIInChI=1S/C11H5N4.Ir/c1-12-10-4-2-3-9-8(10)5-6-15-11(9)13-7-14-15;/h2,4-7H;/q-1;
InChIKeyKZGCLKHEEBORKM-UHFFFAOYSA-N
XLogP2.23
TPSA34.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6h-[1,2,4]Triazolo[1,5-a]indole
CID 129728299
N,N-dimethyl-3-(4-methyl-1,2,4-triazol-3-yl)benzene-4-id-1-amine;iridium
CID 57648579
iridium;3-(1-methyl-1,2,4-triazol-3-yl)-2H-pyridin-2-ide
CID 57746218
iridium;5-methyl-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide
CID 58517481
7-isocyano-10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide;platinum
CID 58517486
6-methyl-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide;platinum
CID 58517530
iridium;10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide
CID 58517607
iridium;9H-[1,2,4]triazolo[1,5-a]quinolin-9-ide
CID 58517693
iridium;10H-[1,2,4]triazolo[3,4-a]isoquinolin-10-ide
CID 58517727
iridium;5-methyl-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide
CID 58517805
iridium;10H-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-10-ide
CID 58517814
7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide;platinum
CID 58517824

Frequently Asked Questions

What is the IUPAC name of iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide?
The IUPAC name of iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide (CID 58517983) is iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide.
What is the SMILES notation for iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide?
The canonical SMILES for iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide is [C-]#[N+]c1cc[c-]c2c1ccn1ncnc21.[Ir].
What is the InChIKey of iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide?
The InChIKey is KZGCLKHEEBORKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5N4.Ir/c1-12-10-4-2-3-9-8(10)5-6-15-11(9)13-7-14-15;/h2,4-7H;/q-1;.
What are the key properties of iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide?
iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide has a molecular weight of 385.41 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;7-isocyano-10H-[1,2,4]triazolo[5,1-a]isoquinolin-10-ide is sourced from PubChem (CID 58517983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).