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

C17H15ClKN3OS — CID 52944638

IUPACpotassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1CCc1ccccc1
InChIInChI=1S/C17H16ClN3OS.K/c18-14-6-8-15(9-7-14)22-12-16-19-20-17(23)21(16)11-10-13-4-2-1-3-5-13;/h1-9H,10-12H2,(H,20,23);/q;+1/p-1
InChIKeyYWSWESBFPLBWBC-UHFFFAOYSA-M
MW383.95 g/mol
LogP0.66
Rot. Bonds6

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

potassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate (PubChem CID 52944638) has the molecular formula C17H15ClKN3OS and a molecular weight of 383.95 g/mol. Its IUPAC name is potassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Namepotassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate
PubChem CID52944638
Molecular FormulaC17H15ClKN3OS
Molecular Weight383.95 g/mol
Exact Mass383.03
IUPAC Namepotassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1CCc1ccccc1
InChIInChI=1S/C17H16ClN3OS.K/c18-14-6-8-15(9-7-14)22-12-16-19-20-17(23)21(16)11-10-13-4-2-1-3-5-13;/h1-9H,10-12H2,(H,20,23);/q;+1/p-1
InChIKeyYWSWESBFPLBWBC-UHFFFAOYSA-M
XLogP0.66
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 50.66
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 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate?
The IUPAC name of potassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate (CID 52944638) is potassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate.
What is the SMILES notation for potassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate?
The canonical SMILES for potassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate is [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1CCc1ccccc1.
What is the InChIKey of potassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate?
The InChIKey is YWSWESBFPLBWBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClN3OS.K/c18-14-6-8-15(9-7-14)22-12-16-19-20-17(23)21(16)11-10-13-4-2-1-3-5-13;/h1-9H,10-12H2,(H,20,23);/q;+1/p-1.
What are the key properties of potassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate?
potassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate has a molecular weight of 383.95 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 52944638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).