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

C20H18KN5OS — CID 52949453

IUPACpotassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(Cc2nc(-c3ccccc3)no2)n1CCCc1ccccc1
InChIInChI=1S/C20H19N5OS.K/c27-20-23-22-17(25(20)13-7-10-15-8-3-1-4-9-15)14-18-21-19(24-26-18)16-11-5-2-6-12-16;/h1-6,8-9,11-12H,7,10,13-14H2,(H,23,27);/q;+1/p-1
InChIKeyQGLPYGYTSVOVCV-UHFFFAOYSA-M
MW415.56 g/mol
LogP0.46
Rot. Bonds7

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

potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate (PubChem CID 52949453) has the molecular formula C20H18KN5OS and a molecular weight of 415.56 g/mol. Its IUPAC name is potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Namepotassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate
PubChem CID52949453
Molecular FormulaC20H18KN5OS
Molecular Weight415.56 g/mol
Exact Mass415.09
IUPAC Namepotassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(Cc2nc(-c3ccccc3)no2)n1CCCc1ccccc1
InChIInChI=1S/C20H19N5OS.K/c27-20-23-22-17(25(20)13-7-10-15-8-3-1-4-9-15)14-18-21-19(24-26-18)16-11-5-2-6-12-16;/h1-6,8-9,11-12H,7,10,13-14H2,(H,23,27);/q;+1/p-1
InChIKeyQGLPYGYTSVOVCV-UHFFFAOYSA-M
XLogP0.46
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 50.46
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-(3-phenylpropyl)-1,2,4-triazole-3-thiolate?
The IUPAC name of potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate (CID 52949453) is potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate.
What is the SMILES notation for potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate?
The canonical SMILES for potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate is [K+].[S-]c1nnc(Cc2nc(-c3ccccc3)no2)n1CCCc1ccccc1.
What is the InChIKey of potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate?
The InChIKey is QGLPYGYTSVOVCV-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N5OS.K/c27-20-23-22-17(25(20)13-7-10-15-8-3-1-4-9-15)14-18-21-19(24-26-18)16-11-5-2-6-12-16;/h1-6,8-9,11-12H,7,10,13-14H2,(H,23,27);/q;+1/p-1.
What are the key properties of potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate?
potassium 5-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate has a molecular weight of 415.56 g/mol, XLogP of 0.46, 7 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-(3-phenylpropyl)-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 52949453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).