5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione

C17H25N4O2S3+ — CID 9279152

IUPAC5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCn1c(C[C@@H]2CCS(=O)(=O)C2)nn(C[NH+]2CCC[C@@H]2c2cccs2)c1=S
InChIInChI=1S/C17H24N4O2S3/c1-19-16(10-13-6-9-26(22,23)11-13)18-21(17(19)24)12-20-7-2-4-14(20)15-5-3-8-25-15/h3,5,8,13-14H,2,4,6-7,9-12H2,1H3/p+1/t13-,14+/m0/s1
InChIKeyJPBJXVMYBIYRFW-UONOGXRCSA-O
MW413.61 g/mol
LogP1.37
Rot. Bonds5

About 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione

5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 9279152) has the molecular formula C17H25N4O2S3+ and a molecular weight of 413.61 g/mol. Its IUPAC name is 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID9279152
Molecular FormulaC17H25N4O2S3+
Molecular Weight413.61 g/mol
Exact Mass413.11
IUPAC Name5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCn1c(C[C@@H]2CCS(=O)(=O)C2)nn(C[NH+]2CCC[C@@H]2c2cccs2)c1=S
InChIInChI=1S/C17H24N4O2S3/c1-19-16(10-13-6-9-26(22,23)11-13)18-21(17(19)24)12-20-7-2-4-14(20)15-5-3-8-25-15/h3,5,8,13-14H,2,4,6-7,9-12H2,1H3/p+1/t13-,14+/m0/s1
InChIKeyJPBJXVMYBIYRFW-UONOGXRCSA-O
XLogP1.37
TPSA61.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9236175
5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 9184254
benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium
CID 9193921
2-[[cyclopropyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 52501122
2-[[cyclopropyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 98730593
2-[[[1-(4-chlorophenyl)cyclohexyl]amino]methyl]-5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 52503114
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9241493
2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55430122
2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 42962401
5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244784
1-(2-thiophen-2-ylethyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]imidazolidine-2,4,5-trione
CID 9244891
5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
CID 9184299

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione (CID 9279152) is 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione is Cn1c(C[C@@H]2CCS(=O)(=O)C2)nn(C[NH+]2CCC[C@@H]2c2cccs2)c1=S.
What is the InChIKey of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is JPBJXVMYBIYRFW-UONOGXRCSA-O. The full InChI is InChI=1S/C17H24N4O2S3/c1-19-16(10-13-6-9-26(22,23)11-13)18-21(17(19)24)12-20-7-2-4-14(20)15-5-3-8-25-15/h3,5,8,13-14H,2,4,6-7,9-12H2,1H3/p+1/t13-,14+/m0/s1.
What are the key properties of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione?
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 413.61 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 9279152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).