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

C15H21N4O2S2+ — CID 9242923

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
SMILESCC[NH+](Cn1[nH]c(-c2ccccc2)nc1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N4O2S2/c1-2-18(13-8-9-23(20,21)10-13)11-19-15(22)16-14(17-19)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,16,17,22)/p+1/t13-/m0/s1
InChIKeyRQCQKGWEDMXUPN-ZDUSSCGKSA-O
MW353.49 g/mol
LogP0.66
Rot. Bonds5

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

[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium (PubChem CID 9242923) has the molecular formula C15H21N4O2S2+ and a molecular weight of 353.49 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
PubChem CID9242923
Molecular FormulaC15H21N4O2S2+
Molecular Weight353.49 g/mol
Exact Mass353.11
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
SMILESCC[NH+](Cn1[nH]c(-c2ccccc2)nc1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H20N4O2S2/c1-2-18(13-8-9-23(20,21)10-13)11-19-15(22)16-14(17-19)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,16,17,22)/p+1/t13-/m0/s1
InChIKeyRQCQKGWEDMXUPN-ZDUSSCGKSA-O
XLogP0.66
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]azanium
CID 9281438
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243390
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243397
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione
CID 30670704
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
CID 9242944
(1,1-dioxothiolan-3-yl)-diethylazanium chloride
CID 44891414
[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-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9242790
[(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
[(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-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-phenyl-1H-1,2,4-triazole-3-thione
CID 9324735
[(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]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium?
The IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium (CID 9242923) is [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium is CC[NH+](Cn1[nH]c(-c2ccccc2)nc1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium?
The InChIKey is RQCQKGWEDMXUPN-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H20N4O2S2/c1-2-18(13-8-9-23(20,21)10-13)11-19-15(22)16-14(17-19)12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,16,17,22)/p+1/t13-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium?
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium has a molecular weight of 353.49 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium is sourced from PubChem (CID 9242923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).