4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione

C17H20N4OS2 — CID 17439223

IUPAC4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccco2)nn(CN2CCCC2c2cccs2)c1=S
InChIInChI=1S/C17H20N4OS2/c1-2-20-16(14-7-4-10-22-14)18-21(17(20)23)12-19-9-3-6-13(19)15-8-5-11-24-15/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3
InChIKeyWAWNEJWJSXDUCC-UHFFFAOYSA-N
MW360.51 g/mol
LogP4.55
Rot. Bonds5

About 4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione

4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 17439223) has the molecular formula C17H20N4OS2 and a molecular weight of 360.51 g/mol. Its IUPAC name is 4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID17439223
Molecular FormulaC17H20N4OS2
Molecular Weight360.51 g/mol
Exact Mass360.11
IUPAC Name4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccco2)nn(CN2CCCC2c2cccs2)c1=S
InChIInChI=1S/C17H20N4OS2/c1-2-20-16(14-7-4-10-22-14)18-21(17(20)23)12-19-9-3-6-13(19)15-8-5-11-24-15/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3
InChIKeyWAWNEJWJSXDUCC-UHFFFAOYSA-N
XLogP4.55
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 17439223) is 4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione is CCn1c(-c2ccco2)nn(CN2CCCC2c2cccs2)c1=S.
What is the InChIKey of 4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is WAWNEJWJSXDUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS2/c1-2-20-16(14-7-4-10-22-14)18-21(17(20)23)12-19-9-3-6-13(19)15-8-5-11-24-15/h4-5,7-8,10-11,13H,2-3,6,9,12H2,1H3.
What are the key properties of 4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione?
4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 360.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(furan-2-yl)-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 17439223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).