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

C22H17ClKN3OS — CID 52945850

IUPACpotassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C22H18ClN3OS.K/c23-18-10-12-19(13-11-18)27-15-21-24-25-22(28)26(21)14-17-8-4-5-9-20(17)16-6-2-1-3-7-16;/h1-13H,14-15H2,(H,25,28);/q;+1/p-1
InChIKeyJCABQXKIXHUBPR-UHFFFAOYSA-M
MW446.02 g/mol
LogP2.14
Rot. Bonds6

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

potassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate (PubChem CID 52945850) has the molecular formula C22H17ClKN3OS and a molecular weight of 446.02 g/mol. Its IUPAC name is potassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Namepotassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
PubChem CID52945850
Molecular FormulaC22H17ClKN3OS
Molecular Weight446.02 g/mol
Exact Mass445.04
IUPAC Namepotassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1-c1ccccc1
InChIInChI=1S/C22H18ClN3OS.K/c23-18-10-12-19(13-11-18)27-15-21-24-25-22(28)26(21)14-17-8-4-5-9-20(17)16-6-2-1-3-7-16;/h1-13H,14-15H2,(H,25,28);/q;+1/p-1
InChIKeyJCABQXKIXHUBPR-UHFFFAOYSA-M
XLogP2.14
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 52.14
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-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
The IUPAC name of potassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate (CID 52945850) is potassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate.
What is the SMILES notation for potassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
The canonical SMILES for potassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate is [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1-c1ccccc1.
What is the InChIKey of potassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
The InChIKey is JCABQXKIXHUBPR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18ClN3OS.K/c23-18-10-12-19(13-11-18)27-15-21-24-25-22(28)26(21)14-17-8-4-5-9-20(17)16-6-2-1-3-7-16;/h1-13H,14-15H2,(H,25,28);/q;+1/p-1.
What are the key properties of potassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
potassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate has a molecular weight of 446.02 g/mol, XLogP of 2.14, 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-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 52945850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).