[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium

C17H25N4O3S2+ — CID 9281418

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
SMILESCOCC[NH+](Cn1nc(-c2ccccc2)n(C)c1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N4O3S2/c1-19-16(14-6-4-3-5-7-14)18-21(17(19)25)13-20(9-10-24-2)15-8-11-26(22,23)12-15/h3-7,15H,8-13H2,1-2H3/p+1/t15-/m0/s1
InChIKeyGHRNNEKAILDTDR-HNNXBMFYSA-O
MW397.55 g/mol
LogP0.29
Rot. Bonds7

About [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium

[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium (PubChem CID 9281418) has the molecular formula C17H25N4O3S2+ and a molecular weight of 397.55 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
PubChem CID9281418
Molecular FormulaC17H25N4O3S2+
Molecular Weight397.55 g/mol
Exact Mass397.14
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
SMILESCOCC[NH+](Cn1nc(-c2ccccc2)n(C)c1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N4O3S2/c1-19-16(14-6-4-3-5-7-14)18-21(17(19)25)13-20(9-10-24-2)15-8-11-26(22,23)12-15/h3-7,15H,8-13H2,1-2H3/p+1/t15-/m0/s1
InChIKeyGHRNNEKAILDTDR-HNNXBMFYSA-O
XLogP0.29
TPSA70.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 50.29
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

[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9281428
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9242840
[(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium
CID 9281382
[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium
CID 9281438
[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9242647
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
CID 9242979
(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium
CID 9281335
5-(4-tert-butylphenyl)-2-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9243080
methyl (2S,4S)-4-hydroxy-1-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-ium-2-carboxylate
CID 11938118
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
CID 9242923
benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium
CID 9193921
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium (CID 9281418) is [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium is COCC[NH+](Cn1nc(-c2ccccc2)n(C)c1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
The InChIKey is GHRNNEKAILDTDR-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H24N4O3S2/c1-19-16(14-6-4-3-5-7-14)18-21(17(19)25)13-20(9-10-24-2)15-8-11-26(22,23)12-15/h3-7,15H,8-13H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium?
[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium has a molecular weight of 397.55 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium is sourced from PubChem (CID 9281418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).