5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

C13H23N4O2S2+ — CID 9184299

IUPAC5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCn1c([C@H]2CCS(=O)(=O)C2)nn(C[NH+]2CCCCC2)c1=S
InChIInChI=1S/C13H22N4O2S2/c1-15-12(11-5-8-21(18,19)9-11)14-17(13(15)20)10-16-6-3-2-4-7-16/h11H,2-10H2,1H3/p+1/t11-/m0/s1
InChIKeyGNTYOQXQZFWXIZ-NSHDSACASA-O
MW331.49 g/mol
LogP-0.12
Rot. Bonds3

About 5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 9184299) has the molecular formula C13H23N4O2S2+ and a molecular weight of 331.49 g/mol. Its IUPAC name is 5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID9184299
Molecular FormulaC13H23N4O2S2+
Molecular Weight331.49 g/mol
Exact Mass331.13
IUPAC Name5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESCn1c([C@H]2CCS(=O)(=O)C2)nn(C[NH+]2CCCCC2)c1=S
InChIInChI=1S/C13H22N4O2S2/c1-15-12(11-5-8-21(18,19)9-11)14-17(13(15)20)10-16-6-3-2-4-7-16/h11H,2-10H2,1H3/p+1/t11-/m0/s1
InChIKeyGNTYOQXQZFWXIZ-NSHDSACASA-O
XLogP-0.12
TPSA61.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione
CID 7258138
ethyl 1-[[3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 9281976
5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 84959811
5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-2-[[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 26003743
2-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazole-3-thione
CID 26003731
1-[4-[[3-(1,1-dioxothiolan-3-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55681088
5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 9184254
methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholin-4-ium-2-carboxylate
CID 9233183
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]-4-methyl-2-[[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9279152
3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 113302283
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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione (CID 9184299) is 5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione is Cn1c([C@H]2CCS(=O)(=O)C2)nn(C[NH+]2CCCCC2)c1=S.
What is the InChIKey of 5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is GNTYOQXQZFWXIZ-NSHDSACASA-O. The full InChI is InChI=1S/C13H22N4O2S2/c1-15-12(11-5-8-21(18,19)9-11)14-17(13(15)20)10-16-6-3-2-4-7-16/h11H,2-10H2,1H3/p+1/t11-/m0/s1.
What are the key properties of 5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione?
5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 331.49 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 9184299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).