potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate

C24H18KN5OS — CID 52943338

IUPACpotassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(Cc2nc(-c3ccccc3)no2)n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C24H19N5OS.K/c31-24-27-26-21(15-22-25-23(28-30-22)18-11-5-2-6-12-18)29(24)16-19-13-7-8-14-20(19)17-9-3-1-4-10-17;/h1-14H,15-16H2,(H,27,31);/q;+1/p-1
InChIKeyHLUBNFYFYPTODF-UHFFFAOYSA-M
MW463.61 g/mol
LogP1.54
Rot. Bonds6

About potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate

potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate (PubChem CID 52943338) has the molecular formula C24H18KN5OS and a molecular weight of 463.61 g/mol. Its IUPAC name is potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Namepotassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
PubChem CID52943338
Molecular FormulaC24H18KN5OS
Molecular Weight463.61 g/mol
Exact Mass463.09
IUPAC Namepotassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(Cc2nc(-c3ccccc3)no2)n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C24H19N5OS.K/c31-24-27-26-21(15-22-25-23(28-30-22)18-11-5-2-6-12-18)29(24)16-19-13-7-8-14-20(19)17-9-3-1-4-10-17;/h1-14H,15-16H2,(H,27,31);/q;+1/p-1
InChIKeyHLUBNFYFYPTODF-UHFFFAOYSA-M
XLogP1.54
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
The IUPAC name of potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate (CID 52943338) is potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate.
What is the SMILES notation for potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
The canonical SMILES for potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate is [K+].[S-]c1nnc(Cc2nc(-c3ccccc3)no2)n1Cc1ccccc1-c1ccccc1.
What is the InChIKey of potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
The InChIKey is HLUBNFYFYPTODF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19N5OS.K/c31-24-27-26-21(15-22-25-23(28-30-22)18-11-5-2-6-12-18)29(24)16-19-13-7-8-14-20(19)17-9-3-1-4-10-17;/h1-14H,15-16H2,(H,27,31);/q;+1/p-1.
What are the key properties of potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate has a molecular weight of 463.61 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 52943338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).