1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate

C8H13N3O2S2 — CID 14495500

IUPAC1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCc1n(C2CCS(=O)(=O)C2)nc([S-])[n+]1C
InChIInChI=1S/C8H13N3O2S2/c1-6-10(2)8(14)9-11(6)7-3-4-15(12,13)5-7/h7H,3-5H2,1-2H3
InChIKeyOHSBUPNEZJKQPV-UHFFFAOYSA-N
MW247.34 g/mol
LogP-0.72
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate

1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate (PubChem CID 14495500) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
PubChem CID14495500
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate
SMILESCc1n(C2CCS(=O)(=O)C2)nc([S-])[n+]1C
InChIInChI=1S/C8H13N3O2S2/c1-6-10(2)8(14)9-11(6)7-3-4-15(12,13)5-7/h7H,3-5H2,1-2H3
InChIKeyOHSBUPNEZJKQPV-UHFFFAOYSA-N
XLogP-0.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24978737
N-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methyl]-1-(2-ethylsulfonylethyl)-N-methylpyrrolidin-3-amine
CID 71928262
(3R)-N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine
CID 129617733
(3S)-N-methyl-N-[[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1,1-dioxothiolan-3-amine
CID 129617734
(1,1-dioxidotetrahydro-3-thienyl)methyl{[3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}amine
CID 131924361
3,5-Diethyl-1-(3-methylsulfonylpropyl)-1,2,4-triazole
CID 71859150
Sodium 2-(1,5-dimethyl-3-sulfido-1,2,4-triazol-4-ium-4-yl)ethanesulfonate
CID 20717125
3-(5-Propan-2-yl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 58203821
3-(5-Methyl-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 68393108
3-(4,5-Dimethyl-1,2,4-triazol-3-yl)thiolane 1,1-dioxide
CID 129180853
Ethane;3-(5-methyl-1,2,4-triazol-1-yl)thiolane 1-oxide
CID 144160131
3-(5-Methyl-1,2,4-triazol-1-yl)thiolane 1-oxide
CID 144160132

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate (CID 14495500) is 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate is Cc1n(C2CCS(=O)(=O)C2)nc([S-])[n+]1C.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
The InChIKey is OHSBUPNEZJKQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c1-6-10(2)8(14)9-11(6)7-3-4-15(12,13)5-7/h7H,3-5H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate?
1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate has a molecular weight of 247.34 g/mol, XLogP of -0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-4,5-dimethyl-1,2,4-triazol-4-ium-3-thiolate is sourced from PubChem (CID 14495500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).