4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C13H17N3O3S — CID 661205

IUPAC4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S
InChIInChI=1S/C13H17N3O3S/c1-5-16-12(14-15-13(16)20)8-6-9(17-2)11(19-4)10(7-8)18-3/h6-7H,5H2,1-4H3,(H,15,20)
InChIKeyGSWUODWZESJTSQ-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.65
Rot. Bonds5

About 4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 661205) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID661205
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S
InChIInChI=1S/C13H17N3O3S/c1-5-16-12(14-15-13(16)20)8-6-9(17-2)11(19-4)10(7-8)18-3/h6-7H,5H2,1-4H3,(H,15,20)
InChIKeyGSWUODWZESJTSQ-UHFFFAOYSA-N
XLogP2.65
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 661205) is 4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is CCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S.
What is the InChIKey of 4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GSWUODWZESJTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-5-16-12(14-15-13(16)20)8-6-9(17-2)11(19-4)10(7-8)18-3/h6-7H,5H2,1-4H3,(H,15,20).
What are the key properties of 4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 295.36 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 661205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).