4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

C18H19N3S2 — CID 162425183

IUPAC4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1CCSCc1ccccc1
InChIInChI=1S/C18H19N3S2/c1-14-7-5-6-10-16(14)17-19-20-18(22)21(17)11-12-23-13-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,20,22)
InChIKeyQXSFQHLQNCHTKA-UHFFFAOYSA-N
MW341.50 g/mol
LogP4.85
Rot. Bonds6

About 4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione

4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 162425183) has the molecular formula C18H19N3S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID162425183
Molecular FormulaC18H19N3S2
Molecular Weight341.50 g/mol
Exact Mass341.10
IUPAC Name4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1-c1n[nH]c(=S)n1CCSCc1ccccc1
InChIInChI=1S/C18H19N3S2/c1-14-7-5-6-10-16(14)17-19-20-18(22)21(17)11-12-23-13-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,20,22)
InChIKeyQXSFQHLQNCHTKA-UHFFFAOYSA-N
XLogP4.85
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 893158
4,5-Dibenzyl-4H-1,2,4-triazole-3-thiol
CID 736570
4-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146572059
4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazole-3-thiol
CID 667599
4-benzyl-3-heptyl-1H-1,2,4-triazole-5-thione
CID 1639550
4-benzyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 660524
4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
CID 720822
4-Ethyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 686168
3-(5-ethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 3427728
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(1-phenylethyl)-5-(5-propyl-3-thienyl)-
CID 4105359
4-Benzyl-5-m-tolyl-4H-[1,2,4]triazole-3-thiol
CID 864201
4-(2-benzylsulfanylethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
CID 146562891

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 162425183) is 4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1-c1n[nH]c(=S)n1CCSCc1ccccc1.
What is the InChIKey of 4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is QXSFQHLQNCHTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2/c1-14-7-5-6-10-16(14)17-19-20-18(22)21(17)11-12-23-13-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,20,22).
What are the key properties of 4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione?
4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 341.50 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylsulfanylethyl)-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 162425183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).