3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium

C20H20IrN3- — CID 58240240

IUPAC3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium
SMILES[Ir].[c-]1ccccc1-c1nnc(C2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C20H20N3.Ir/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;/h1,3-5,8-10,14-15,17H,2,6-7,12-13H2;/q-1;
InChIKeyBZNFVBAAVUIEEB-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.78
Rot. Bonds3

About 3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium

3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium (PubChem CID 58240240) has the molecular formula C20H20IrN3- and a molecular weight of 494.62 g/mol. Its IUPAC name is 3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium.

Molecular Properties

Compound Name3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium
PubChem CID58240240
Molecular FormulaC20H20IrN3-
Molecular Weight494.62 g/mol
Exact Mass495.13
IUPAC Name3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium
SMILES[Ir].[c-]1ccccc1-c1nnc(C2CCCCC2)n1-c1ccccc1
InChIInChI=1S/C20H20N3.Ir/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;/h1,3-5,8-10,14-15,17H,2,6-7,12-13H2;/q-1;
InChIKeyBZNFVBAAVUIEEB-UHFFFAOYSA-N
XLogP4.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.78
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

3-cyclohexyl-4,5-diphenyl-1,2,4-triazole
CID 58240241
3-tert-butyl-4-phenyl-5-phenyl-1,2,4-triazole;3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;pentakis(iridium);3-methyl-4-phenyl-5-phenyl-1,2,4-triazole;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole;4-phenyl-3-phenyl-5-propyl-1,2,4-triazole
CID 159707005
3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole
CID 52724779
1-cyclohexyl-5-methyl-2-phenylimidazole;iridium
CID 58162897
4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
3,4-diphenyl-5-propan-2-yl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole
CID 159097037
7-(2,6-dimethylphenyl)-6-phenyl-5,7-diazatetracyclo[9.3.2.02,10.04,8]hexadeca-2,4(8),5,9-tetraene;iridium
CID 140756461
2-[(5-cyclobutyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391713
1-(2,6-dicyclopentyl-3-phenylphenyl)-2-phenylimidazole;iridium
CID 58175627
[5-(cyclohexylmethyl)-4-phenyl-1,2,4-triazol-3-yl]methanol
CID 115395849
CID 59479593
CID 59479593
2-cyclohexyl-3-phenylthiochromeno[2,3-d]pyrimidine-4,5-dione
CID 2034964

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium?
The IUPAC name of 3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium (CID 58240240) is 3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium.
What is the SMILES notation for 3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium?
The canonical SMILES for 3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium is [Ir].[c-]1ccccc1-c1nnc(C2CCCCC2)n1-c1ccccc1.
What is the InChIKey of 3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium?
The InChIKey is BZNFVBAAVUIEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N3.Ir/c1-4-10-16(11-5-1)19-21-22-20(17-12-6-2-7-13-17)23(19)18-14-8-3-9-15-18;/h1,3-5,8-10,14-15,17H,2,6-7,12-13H2;/q-1;.
What are the key properties of 3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium?
3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium has a molecular weight of 494.62 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-phenyl-5-phenyl-1,2,4-triazole;iridium is sourced from PubChem (CID 58240240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).