potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate

C14H17ClKN3S — CID 101438311

IUPACpotassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate
SMILESCCCCc1nnc([S-])n1CCc1ccc(Cl)cc1.[K+]
InChIInChI=1S/C14H18ClN3S.K/c1-2-3-4-13-16-17-14(19)18(13)10-9-11-5-7-12(15)8-6-11;/h5-8H,2-4,9-10H2,1H3,(H,17,19);/q;+1/p-1
InChIKeyFQUNLJWGRPAVKW-UHFFFAOYSA-M
MW333.93 g/mol
LogP0.43
Rot. Bonds6

About potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate

potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate (PubChem CID 101438311) has the molecular formula C14H17ClKN3S and a molecular weight of 333.93 g/mol. Its IUPAC name is potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate.

Molecular Properties

Compound Namepotassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate
PubChem CID101438311
Molecular FormulaC14H17ClKN3S
Molecular Weight333.93 g/mol
Exact Mass333.05
IUPAC Namepotassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate
SMILESCCCCc1nnc([S-])n1CCc1ccc(Cl)cc1.[K+]
InChIInChI=1S/C14H18ClN3S.K/c1-2-3-4-13-16-17-14(19)18(13)10-9-11-5-7-12(15)8-6-11;/h5-8H,2-4,9-10H2,1H3,(H,17,19);/q;+1/p-1
InChIKeyFQUNLJWGRPAVKW-UHFFFAOYSA-M
XLogP0.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.93
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-(4-chlorophenyl)benzene
CID 71329795
3-butyl-5-[(4-chlorophenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole
CID 10070562
1-[(4-chlorophenyl)methyl]-2-pentylbenzimidazole
CID 4627166
2-butyl-5-chloro-1-[(4-chlorophenyl)methyl]imidazole-4-carbaldehyde
CID 122477083
1-[2-(4-chlorophenyl)ethyl]-4-propylpiperazine
CID 70460835
4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate
CID 29073214
1-[3-(4-chlorophenyl)propyl]-3-heptyl-2H-imidazole;hydrobromide
CID 173367488
2-[(4-chlorophenyl)methyl]-1-hexylbenzimidazole
CID 18878400
(5-butyl-4-ethyl-1,2,4-triazol-3-yl)methanamine
CID 112593519
5-butyl-1-[(4-chlorophenyl)methyl]triazole-4-carbonitrile
CID 82203308
3-[2-(4-chlorophenyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81334823
N-butyl-N-[3-(4-chlorophenyl)propyl]butan-1-amine
CID 151532022

Frequently Asked Questions

What is the IUPAC name of potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate?
The IUPAC name of potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate (CID 101438311) is potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate.
What is the SMILES notation for potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate?
The canonical SMILES for potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate is CCCCc1nnc([S-])n1CCc1ccc(Cl)cc1.[K+].
What is the InChIKey of potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate?
The InChIKey is FQUNLJWGRPAVKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18ClN3S.K/c1-2-3-4-13-16-17-14(19)18(13)10-9-11-5-7-12(15)8-6-11;/h5-8H,2-4,9-10H2,1H3,(H,17,19);/q;+1/p-1.
What are the key properties of potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate?
potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate has a molecular weight of 333.93 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-butyl-4-[2-(4-chlorophenyl)ethyl]-1,2,4-triazole-3-thiolate is sourced from PubChem (CID 101438311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).