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

C16H15F5IrN3- — CID 58426439

IUPAC4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium
SMILESFC(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1C1CCCCC1.[Ir]
InChIInChI=1S/C16H15F5N3.Ir/c17-15(18,16(19,20)21)14-23-22-13(11-7-3-1-4-8-11)24(14)12-9-5-2-6-10-12;/h1,3-4,7,12H,2,5-6,9-10H2;/q-1;
InChIKeyTVGNKRCVWYKPHR-UHFFFAOYSA-N
MW536.52 g/mol
LogP4.90
Rot. Bonds3

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

4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium (PubChem CID 58426439) has the molecular formula C16H15F5IrN3- and a molecular weight of 536.52 g/mol. Its IUPAC name is 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium.

Molecular Properties

Compound Name4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium
PubChem CID58426439
Molecular FormulaC16H15F5IrN3-
Molecular Weight536.52 g/mol
Exact Mass537.08
IUPAC Name4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium
SMILESFC(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1C1CCCCC1.[Ir]
InChIInChI=1S/C16H15F5N3.Ir/c17-15(18,16(19,20)21)14-23-22-13(11-7-3-1-4-8-11)24(14)12-9-5-2-6-10-12;/h1,3-4,7,12H,2,5-6,9-10H2;/q-1;
InChIKeyTVGNKRCVWYKPHR-UHFFFAOYSA-N
XLogP4.90
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.52
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-Difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium
CID 58426455
3-(4-cyclohexyl-5-propan-2-yl-1,2,4-triazol-3-yl)-2,6-dimethyl-4H-pyridin-4-ide;iridium
CID 58068058
4-Cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium
CID 58240251
Iridium;3-phenyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140603852
1-Cyclohexyl-3-methyl-5-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-1,2,4-triazole;iridium
CID 140777405
1-Cyclohexyl-3-methyl-5-phenyl-1,2,4-triazole;iridium
CID 140777410

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium?
The IUPAC name of 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium (CID 58426439) is 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium.
What is the SMILES notation for 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium?
The canonical SMILES for 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium is FC(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1C1CCCCC1.[Ir].
What is the InChIKey of 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium?
The InChIKey is TVGNKRCVWYKPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N3.Ir/c17-15(18,16(19,20)21)14-23-22-13(11-7-3-1-4-8-11)24(14)12-9-5-2-6-10-12;/h1,3-4,7,12H,2,5-6,9-10H2;/q-1;.
What are the key properties of 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium?
4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium has a molecular weight of 536.52 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium is sourced from PubChem (CID 58426439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).