[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium

C18H24FN4O2S2+ — CID 9242979

IUPAC[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
SMILESC=CCn1c(-c2ccc(F)cc2)nn(C[NH+](CC)[C@H]2CCS(=O)(=O)C2)c1=S
InChIInChI=1S/C18H23FN4O2S2/c1-3-10-22-17(14-5-7-15(19)8-6-14)20-23(18(22)26)13-21(4-2)16-9-11-27(24,25)12-16/h3,5-8,16H,1,4,9-13H2,2H3/p+1/t16-/m0/s1
InChIKeyKDUMAGGLQBJINL-INIZCTEOSA-O
MW411.55 g/mol
LogP1.46
Rot. Bonds7

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

[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium (PubChem CID 9242979) has the molecular formula C18H24FN4O2S2+ and a molecular weight of 411.55 g/mol. Its IUPAC name is [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium.

Molecular Properties

Compound Name[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
PubChem CID9242979
Molecular FormulaC18H24FN4O2S2+
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC Name[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium
SMILESC=CCn1c(-c2ccc(F)cc2)nn(C[NH+](CC)[C@H]2CCS(=O)(=O)C2)c1=S
InChIInChI=1S/C18H23FN4O2S2/c1-3-10-22-17(14-5-7-15(19)8-6-14)20-23(18(22)26)13-21(4-2)16-9-11-27(24,25)12-16/h3,5-8,16H,1,4,9-13H2,2H3/p+1/t16-/m0/s1
InChIKeyKDUMAGGLQBJINL-INIZCTEOSA-O
XLogP1.46
TPSA61.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium with MolForge

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Related Compounds

[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9242647
[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium
CID 9319055
2-[[butyl-(1,1-dioxothiolan-3-yl)amino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 42933821
[(3S)-1,1-dioxothiolan-3-yl]-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-(2-methoxyethyl)azanium
CID 9281382
(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243320
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
[(3S)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[(4-methyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium
CID 9281418
methyl (2R)-4-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233591
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
CID 9242923
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243397
N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281152
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243390

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium?
The IUPAC name of [(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) is [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium.
What is the SMILES notation for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium?
The canonical SMILES for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium is C=CCn1c(-c2ccc(F)cc2)nn(C[NH+](CC)[C@H]2CCS(=O)(=O)C2)c1=S.
What is the InChIKey of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium?
The InChIKey is KDUMAGGLQBJINL-INIZCTEOSA-O. The full InChI is InChI=1S/C18H23FN4O2S2/c1-3-10-22-17(14-5-7-15(19)8-6-14)20-23(18(22)26)13-21(4-2)16-9-11-27(24,25)12-16/h3,5-8,16H,1,4,9-13H2,2H3/p+1/t16-/m0/s1.
What are the key properties of [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium?
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium has a molecular weight of 411.55 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]azanium is sourced from PubChem (CID 9242979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).