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

C22H17ClKN3OS — CID 52942284

IUPACpotassium 5-[(4-chlorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H18ClN3OS.K/c23-19-10-12-20(13-11-19)27-15-21-24-25-22(28)26(21)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17;/h1-13H,14-15H2,(H,25,28);/q;+1/p-1
InChIKeyQGMZLAZTMIXSEI-UHFFFAOYSA-M
MW446.02 g/mol
LogP2.14
Rot. Bonds6

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

potassium 5-[(4-chlorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate (PubChem CID 52942284) has the molecular formula C22H17ClKN3OS and a molecular weight of 446.02 g/mol. Its IUPAC name is potassium 5-[(4-chlorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Namepotassium 5-[(4-chlorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
PubChem CID52942284
Molecular FormulaC22H17ClKN3OS
Molecular Weight446.02 g/mol
Exact Mass445.04
IUPAC Namepotassium 5-[(4-chlorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H18ClN3OS.K/c23-19-10-12-20(13-11-19)27-15-21-24-25-22(28)26(21)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17;/h1-13H,14-15H2,(H,25,28);/q;+1/p-1
InChIKeyQGMZLAZTMIXSEI-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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Related Compounds

4-[({5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzonitrile
CID 666462
4-Benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 863286
2-[[4-Benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3170248
Potassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
CID 52942214
Potassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate
CID 52942249
5-(4-chlorobenzyloxymethyl)-4-(4-phenylbenzyl)-3-(methylmercapto)-4H-[1,2,4]triazole
CID 52942928
Potassium 5-[(4-chlorophenoxy)methyl]-4-[(3-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
CID 52943404
Potassium 5-[(4-chlorophenoxy)methyl]-4-(2-phenylethyl)-1,2,4-triazole-3-thiolate
CID 52944638
Potassium 5-[(4-chlorophenoxy)methyl]-4-[(2-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
CID 52945850
Potassium 4-benzyl-5-[(4-chlorophenoxy)methyl]-1,2,4-triazole-3-thiolate
CID 52945886
5-(4-chlorobenzyloxymethyl)-4-(2-phenylbenzyl)-3-(methylmercapto)-4H-[1,2,4]triazole
CID 52949467
3-[2-(4-Chlorophenoxy)propan-2-yl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 44601377

Frequently Asked Questions

What is the IUPAC name of potassium 5-[(4-chlorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
The IUPAC name of potassium 5-[(4-chlorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate (CID 52942284) is potassium 5-[(4-chlorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate.
What is the SMILES notation for potassium 5-[(4-chlorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
The canonical SMILES for potassium 5-[(4-chlorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate is [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of potassium 5-[(4-chlorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
The InChIKey is QGMZLAZTMIXSEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18ClN3OS.K/c23-19-10-12-20(13-11-19)27-15-21-24-25-22(28)26(21)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17;/h1-13H,14-15H2,(H,25,28);/q;+1/p-1.
What are the key properties of potassium 5-[(4-chlorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
potassium 5-[(4-chlorophenoxy)methyl]-4-[(4-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-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 52942284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).