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

C17H25N4O3S2+ — CID 9281438

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium
SMILESCOCC[NH+](Cn1[nH]c(-c2ccc(C)cc2)nc1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N4O3S2/c1-13-3-5-14(6-4-13)16-18-17(25)21(19-16)12-20(8-9-24-2)15-7-10-26(22,23)11-15/h3-6,15H,7-12H2,1-2H3,(H,18,19,25)/p+1/t15-/m0/s1
InChIKeyAHPMOUARAHTOIC-HNNXBMFYSA-O
MW397.55 g/mol
LogP0.59
Rot. Bonds7

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

[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium (PubChem CID 9281438) 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)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium
PubChem CID9281438
Molecular FormulaC17H25N4O3S2+
Molecular Weight397.55 g/mol
Exact Mass397.14
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium
SMILESCOCC[NH+](Cn1[nH]c(-c2ccc(C)cc2)nc1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N4O3S2/c1-13-3-5-14(6-4-13)16-18-17(25)21(19-16)12-20(8-9-24-2)15-7-10-26(22,23)11-15/h3-6,15H,7-12H2,1-2H3,(H,18,19,25)/p+1/t15-/m0/s1
InChIKeyAHPMOUARAHTOIC-HNNXBMFYSA-O
XLogP0.59
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
CID 9242923
[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9281428
[(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)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 9281418
(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)methyl-[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)azanium
CID 9281335
[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9281305
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione
CID 30670704
[(3R)-1,1-dioxothiolan-3-yl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-(2-methoxyethyl)azanium
CID 9281496
[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
5-(4-methylphenyl)-2-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 17460657
[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9242351

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium (CID 9281438) is [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium is COCC[NH+](Cn1[nH]c(-c2ccc(C)cc2)nc1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium?
The InChIKey is AHPMOUARAHTOIC-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H24N4O3S2/c1-13-3-5-14(6-4-13)16-18-17(25)21(19-16)12-20(8-9-24-2)15-7-10-26(22,23)11-15/h3-6,15H,7-12H2,1-2H3,(H,18,19,25)/p+1/t15-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium?
[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium has a molecular weight of 397.55 g/mol, XLogP of 0.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium is sourced from PubChem (CID 9281438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).