(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium

C13H17Cl2N4O2S2+ — CID 9243320

IUPAC(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
SMILESCC[NH+](Cn1nc2c(Cl)cc(Cl)cn2c1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16Cl2N4O2S2/c1-2-17(10-3-4-23(20,21)7-10)8-19-13(22)18-6-9(14)5-11(15)12(18)16-19/h5-6,10H,2-4,7-8H2,1H3/p+1/t10-/m0/s1
InChIKeyUZEXZVRPALFGKW-JTQLQIEISA-O
MW396.35 g/mol
LogP1.22
Rot. Bonds4

About (6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium

(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium (PubChem CID 9243320) has the molecular formula C13H17Cl2N4O2S2+ and a molecular weight of 396.35 g/mol. Its IUPAC name is (6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium.

Molecular Properties

Compound Name(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
PubChem CID9243320
Molecular FormulaC13H17Cl2N4O2S2+
Molecular Weight396.35 g/mol
Exact Mass395.02
IUPAC Name(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
SMILESCC[NH+](Cn1nc2c(Cl)cc(Cl)cn2c1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16Cl2N4O2S2/c1-2-17(10-3-4-23(20,21)7-10)8-19-13(22)18-6-9(14)5-11(15)12(18)16-19/h5-6,10H,2-4,7-8H2,1H3/p+1/t10-/m0/s1
InChIKeyUZEXZVRPALFGKW-JTQLQIEISA-O
XLogP1.22
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium 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
[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-(cyclopropylamino)-2-oxoethyl]-[(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]-methylazanium
CID 9317329
[(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
(1,1-dioxothiolan-3-yl)-diethylazanium chloride
CID 44891414
[(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-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
CID 9242923
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
CID 9242944
[(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-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2468977
[(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 (6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium?
The IUPAC name of (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) is (6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium.
What is the SMILES notation for (6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium?
The canonical SMILES for (6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium is CC[NH+](Cn1nc2c(Cl)cc(Cl)cn2c1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium?
The InChIKey is UZEXZVRPALFGKW-JTQLQIEISA-O. The full InChI is InChI=1S/C13H16Cl2N4O2S2/c1-2-17(10-3-4-23(20,21)7-10)8-19-13(22)18-6-9(14)5-11(15)12(18)16-19/h5-6,10H,2-4,7-8H2,1H3/p+1/t10-/m0/s1.
What are the key properties of (6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium?
(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium has a molecular weight of 396.35 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium is sourced from PubChem (CID 9243320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).