potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate

C16H13ClKN3OS — CID 52945886

IUPACpotassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C16H14ClN3OS.K/c17-13-6-8-14(9-7-13)21-11-15-18-19-16(22)20(15)10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H,19,22);/q;+1/p-1
InChIKeyURIIXDJIYMHWFM-UHFFFAOYSA-M
MW369.92 g/mol
LogP0.47
Rot. Bonds5

About potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate

potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate (PubChem CID 52945886) has the molecular formula C16H13ClKN3OS and a molecular weight of 369.92 g/mol. Its IUPAC name is potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Namepotassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate
PubChem CID52945886
Molecular FormulaC16H13ClKN3OS
Molecular Weight369.92 g/mol
Exact Mass369.01
IUPAC Namepotassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1
InChIInChI=1S/C16H14ClN3OS.K/c17-13-6-8-14(9-7-13)21-11-15-18-19-16(22)20(15)10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H,19,22);/q;+1/p-1
InChIKeyURIIXDJIYMHWFM-UHFFFAOYSA-M
XLogP0.47
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate?
The IUPAC name of potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate (CID 52945886) is potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate.
What is the SMILES notation for potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate?
The canonical SMILES for potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate is [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1.
What is the InChIKey of potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate?
The InChIKey is URIIXDJIYMHWFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14ClN3OS.K/c17-13-6-8-14(9-7-13)21-11-15-18-19-16(22)20(15)10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H,19,22);/q;+1/p-1.
What are the key properties of potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate?
potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate has a molecular weight of 369.92 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 52945886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).