3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

C18H19N3O2S — CID 3994273

IUPAC3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(C)ccc1OCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C18H19N3O2S/c1-3-22-16-11-13(2)9-10-15(16)23-12-17-19-20-18(24)21(17)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,24)
InChIKeyRAFPDWZJSCWNTE-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.22
Rot. Bonds6

About 3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 3994273) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID3994273
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCOc1cc(C)ccc1OCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C18H19N3O2S/c1-3-22-16-11-13(2)9-10-15(16)23-12-17-19-20-18(24)21(17)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,24)
InChIKeyRAFPDWZJSCWNTE-UHFFFAOYSA-N
XLogP4.22
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 3994273) is 3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is CCOc1cc(C)ccc1OCc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is RAFPDWZJSCWNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-22-16-11-13(2)9-10-15(16)23-12-17-19-20-18(24)21(17)14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,24).
What are the key properties of 3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 341.44 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3994273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).