3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

C17H15F2IrN4O2- — CID 58426459

IUPAC3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCn1c(-c2[c-]cccc2)nnc1C(C)(F)F.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C11H10F2N3.C6H5NO2.Ir/c1-11(12,13)10-15-14-9(16(10)2)8-6-4-3-5-7-8;8-6(9)5-3-1-2-4-7-5;/h3-6H,1-2H3;1-4H,(H,8,9);/q-1;;
InChIKeyWKGRAFXVZZHLHI-UHFFFAOYSA-N
MW537.55 g/mol
LogP3.17
Rot. Bonds3

About 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (PubChem CID 58426459) has the molecular formula C17H15F2IrN4O2- and a molecular weight of 537.55 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
PubChem CID58426459
Molecular FormulaC17H15F2IrN4O2-
Molecular Weight537.55 g/mol
Exact Mass538.08
IUPAC Name3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCn1c(-c2[c-]cccc2)nnc1C(C)(F)F.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C11H10F2N3.C6H5NO2.Ir/c1-11(12,13)10-15-14-9(16(10)2)8-6-4-3-5-7-8;8-6(9)5-3-1-2-4-7-5;/h3-6H,1-2H3;1-4H,(H,8,9);/q-1;;
InChIKeyWKGRAFXVZZHLHI-UHFFFAOYSA-N
XLogP3.17
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.55
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[5-Butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
CID 18994913
1-[4-[[5-Butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
CID 18994974
Iridium;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807262
4-(2,6-Dimethylphenyl)-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426398
3-(1,1-Difluoropropyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426401
3-[Cyclohexyl(difluoro)methyl]-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426409
4-Cyclohexyl-3-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426414
3-(1,1-Difluoro-2-methylpropyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426432
Iridium;4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole;pyridine-2-carboxylic acid
CID 58426433
4-(4-Tert-butylphenyl)-3-(1,1-difluoroethyl)-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426435
3-(1,1-Difluoropentyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426445
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-Hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426446

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (CID 58426459) is 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is Cn1c(-c2[c-]cccc2)nnc1C(C)(F)F.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The InChIKey is WKGRAFXVZZHLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N3.C6H5NO2.Ir/c1-11(12,13)10-15-14-9(16(10)2)8-6-4-3-5-7-8;8-6(9)5-3-1-2-4-7-5;/h3-6H,1-2H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 537.55 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-4-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58426459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).