benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium

C18H27N4O2S2+ — CID 9193921

IUPACbenzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium
SMILESCC[NH+](Cc1ccccc1)Cn1nc(C[C@H]2CCS(=O)(=O)C2)n(C)c1=S
InChIInChI=1S/C18H26N4O2S2/c1-3-21(12-15-7-5-4-6-8-15)14-22-18(25)20(2)17(19-22)11-16-9-10-26(23,24)13-16/h4-8,16H,3,9-14H2,1-2H3/p+1/t16-/m1/s1
InChIKeyZNESJSIKZVJFPA-MRXNPFEDSA-O
MW395.57 g/mol
LogP0.99
Rot. Bonds7

About benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium

benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium (PubChem CID 9193921) has the molecular formula C18H27N4O2S2+ and a molecular weight of 395.57 g/mol. Its IUPAC name is benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium.

Molecular Properties

Compound Namebenzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium
PubChem CID9193921
Molecular FormulaC18H27N4O2S2+
Molecular Weight395.57 g/mol
Exact Mass395.16
IUPAC Namebenzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium
SMILESCC[NH+](Cc1ccccc1)Cn1nc(C[C@H]2CCS(=O)(=O)C2)n(C)c1=S
InChIInChI=1S/C18H26N4O2S2/c1-3-21(12-15-7-5-4-6-8-15)14-22-18(25)20(2)17(19-22)11-16-9-10-26(23,24)13-16/h4-8,16H,3,9-14H2,1-2H3/p+1/t16-/m1/s1
InChIKeyZNESJSIKZVJFPA-MRXNPFEDSA-O
XLogP0.99
TPSA61.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-[[(4-fluorophenyl)methyl-methylamino]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 9241493
5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 9184254
2-[[2-adamantyl(ethyl)amino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 42962401
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-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55430122
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
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
3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9193898
[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 9281418
(3S)-3-[[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methyl]thiolane 1,1-dioxide
CID 52515585

Frequently Asked Questions

What is the IUPAC name of benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium?
The IUPAC name of benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium (CID 9193921) is benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium.
What is the SMILES notation for benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium?
The canonical SMILES for benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium is CC[NH+](Cc1ccccc1)Cn1nc(C[C@H]2CCS(=O)(=O)C2)n(C)c1=S.
What is the InChIKey of benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium?
The InChIKey is ZNESJSIKZVJFPA-MRXNPFEDSA-O. The full InChI is InChI=1S/C18H26N4O2S2/c1-3-21(12-15-7-5-4-6-8-15)14-22-18(25)20(2)17(19-22)11-16-9-10-26(23,24)13-16/h4-8,16H,3,9-14H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium?
benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium has a molecular weight of 395.57 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-ethylazanium is sourced from PubChem (CID 9193921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).