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

C18H17ClKN3OS — CID 52942249

IUPACpotassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1CCCc1ccccc1
InChIInChI=1S/C18H18ClN3OS.K/c19-15-8-10-16(11-9-15)23-13-17-20-21-18(24)22(17)12-4-7-14-5-2-1-3-6-14;/h1-3,5-6,8-11H,4,7,12-13H2,(H,21,24);/q;+1/p-1
InChIKeyUMHSFPDQMIXYKS-UHFFFAOYSA-M
MW397.97 g/mol
LogP1.05
Rot. Bonds7

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

potassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate (PubChem CID 52942249) has the molecular formula C18H17ClKN3OS and a molecular weight of 397.97 g/mol. Its IUPAC name is potassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Namepotassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate
PubChem CID52942249
Molecular FormulaC18H17ClKN3OS
Molecular Weight397.97 g/mol
Exact Mass397.04
IUPAC Namepotassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate
SMILES[K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1CCCc1ccccc1
InChIInChI=1S/C18H18ClN3OS.K/c19-15-8-10-16(11-9-15)23-13-17-20-21-18(24)22(17)12-4-7-14-5-2-1-3-6-14;/h1-3,5-6,8-11H,4,7,12-13H2,(H,21,24);/q;+1/p-1
InChIKeyUMHSFPDQMIXYKS-UHFFFAOYSA-M
XLogP1.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 51.05
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-(3-phenylpropyl)-1,2,4-triazole-3-thiolate?
The IUPAC name of potassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate (CID 52942249) is potassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate.
What is the SMILES notation for potassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate?
The canonical SMILES for potassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate is [K+].[S-]c1nnc(COc2ccc(Cl)cc2)n1CCCc1ccccc1.
What is the InChIKey of potassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate?
The InChIKey is UMHSFPDQMIXYKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18ClN3OS.K/c19-15-8-10-16(11-9-15)23-13-17-20-21-18(24)22(17)12-4-7-14-5-2-1-3-6-14;/h1-3,5-6,8-11H,4,7,12-13H2,(H,21,24);/q;+1/p-1.
What are the key properties of potassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate?
potassium 5-[(4-chlorophenoxy)methyl]-4-(3-phenylpropyl)-1,2,4-triazole-3-thiolate has a molecular weight of 397.97 g/mol, XLogP of 1.05, 7 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-(3-phenylpropyl)-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 52942249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).