3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

C16H15IrN4O2- — CID 58426416

IUPAC3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCc1nnc(-c2[c-]cccc2)n1C.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C10H10N3.C6H5NO2.Ir/c1-8-11-12-10(13(8)2)9-6-4-3-5-7-9;8-6(9)5-3-1-2-4-7-5;/h3-6H,1-2H3;1-4H,(H,8,9);/q-1;;
InChIKeyVVFLSDKMMLEOTM-UHFFFAOYSA-N
MW487.54 g/mol
LogP2.37
Rot. Bonds2

About 3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid

3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (PubChem CID 58426416) has the molecular formula C16H15IrN4O2- and a molecular weight of 487.54 g/mol. Its IUPAC name is 3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
PubChem CID58426416
Molecular FormulaC16H15IrN4O2-
Molecular Weight487.54 g/mol
Exact Mass488.08
IUPAC Name3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
SMILESCc1nnc(-c2[c-]cccc2)n1C.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C10H10N3.C6H5NO2.Ir/c1-8-11-12-10(13(8)2)9-6-4-3-5-7-9;8-6(9)5-3-1-2-4-7-5;/h3-6H,1-2H3;1-4H,(H,8,9);/q-1;;
InChIKeyVVFLSDKMMLEOTM-UHFFFAOYSA-N
XLogP2.37
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.37
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

4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426418
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CID 58426457
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426450
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CID 175281168
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CID 162460303
benzoic acid;copper(1+);bis(pyridine-2-carboxylic acid)
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2-phenyl-3-phenylquinoxaline;platinum;pyridine-2-carboxylic acid
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3,5-diphenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid
CID 58991422
1-[2,6-bis(2-methylpropyl)phenyl]-2-phenylbenzo[e]benzimidazole;iridium;pyridine-2-carboxylic acid
CID 162471761

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid (CID 58426416) is 3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is Cc1nnc(-c2[c-]cccc2)n1C.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
The InChIKey is VVFLSDKMMLEOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N3.C6H5NO2.Ir/c1-8-11-12-10(13(8)2)9-6-4-3-5-7-9;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 3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid?
3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid has a molecular weight of 487.54 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 58426416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).