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

C22H17FKN3OS — CID 52942214

IUPACpotassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
SMILESFc1ccc(OCc2nnc([S-])n2Cc2ccc(-c3ccccc3)cc2)cc1.[K+]
InChIInChI=1S/C22H18FN3OS.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
InChIKeyNLIQXWREIWJICF-UHFFFAOYSA-M
MW429.56 g/mol
LogP1.62
Rot. Bonds6

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

potassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate (PubChem CID 52942214) has the molecular formula C22H17FKN3OS and a molecular weight of 429.56 g/mol. Its IUPAC name is potassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Namepotassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
PubChem CID52942214
Molecular FormulaC22H17FKN3OS
Molecular Weight429.56 g/mol
Exact Mass429.07
IUPAC Namepotassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate
SMILESFc1ccc(OCc2nnc([S-])n2Cc2ccc(-c3ccccc3)cc2)cc1.[K+]
InChIInChI=1S/C22H18FN3OS.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
InChIKeyNLIQXWREIWJICF-UHFFFAOYSA-M
XLogP1.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 51.62
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-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
The IUPAC name of potassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate (CID 52942214) is potassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate.
What is the SMILES notation for potassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
The canonical SMILES for potassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate is Fc1ccc(OCc2nnc([S-])n2Cc2ccc(-c3ccccc3)cc2)cc1.[K+].
What is the InChIKey of potassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
The InChIKey is NLIQXWREIWJICF-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18FN3OS.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-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate?
potassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate has a molecular weight of 429.56 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-[(4-fluorophenoxy)methyl]-4-[(4-phenylphenyl)methyl]-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 52942214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).