4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione

C8H15N3O3S2 — CID 104520259

IUPAC4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C(C)S(C)(=O)=O)n[nH]c1=S
InChIInChI=1S/C8H15N3O3S2/c1-6(16(3,12)13)7-9-10-8(15)11(7)4-5-14-2/h6H,4-5H2,1-3H3,(H,10,15)
InChIKeyIUBTUNJHOQCNAC-UHFFFAOYSA-N
MW265.36 g/mol
LogP0.69
Rot. Bonds5

About 4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione

4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 104520259) has the molecular formula C8H15N3O3S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione
PubChem CID104520259
Molecular FormulaC8H15N3O3S2
Molecular Weight265.36 g/mol
Exact Mass265.06
IUPAC Name4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione
SMILESCOCCn1c(C(C)S(C)(=O)=O)n[nH]c1=S
InChIInChI=1S/C8H15N3O3S2/c1-6(16(3,12)13)7-9-10-8(15)11(7)4-5-14-2/h6H,4-5H2,1-3H3,(H,10,15)
InChIKeyIUBTUNJHOQCNAC-UHFFFAOYSA-N
XLogP0.69
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.69
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-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione (CID 104520259) is 4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione is COCCn1c(C(C)S(C)(=O)=O)n[nH]c1=S.
What is the InChIKey of 4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IUBTUNJHOQCNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O3S2/c1-6(16(3,12)13)7-9-10-8(15)11(7)4-5-14-2/h6H,4-5H2,1-3H3,(H,10,15).
What are the key properties of 4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione?
4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 265.36 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-3-(1-methylsulfonylethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 104520259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).