2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione

C18H26N6O4S3 — CID 56522379

IUPAC2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCN(Cn3ncn(CCc4ccccn4)c3=S)CC2)C1
InChIInChI=1S/C18H26N6O4S3/c25-30(26)12-5-17(13-30)31(27,28)23-10-8-21(9-11-23)15-24-18(29)22(14-20-24)7-4-16-3-1-2-6-19-16/h1-3,6,14,17H,4-5,7-13,15H2
InChIKeyVGCIEBZJHUETCX-UHFFFAOYSA-N
MW486.65 g/mol
LogP0.14
Rot. Bonds7

About 2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione

2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione (PubChem CID 56522379) has the molecular formula C18H26N6O4S3 and a molecular weight of 486.65 g/mol. Its IUPAC name is 2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione
PubChem CID56522379
Molecular FormulaC18H26N6O4S3
Molecular Weight486.65 g/mol
Exact Mass486.12
IUPAC Name2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCN(Cn3ncn(CCc4ccccn4)c3=S)CC2)C1
InChIInChI=1S/C18H26N6O4S3/c25-30(26)12-5-17(13-30)31(27,28)23-10-8-21(9-11-23)15-24-18(29)22(14-20-24)7-4-16-3-1-2-6-19-16/h1-3,6,14,17H,4-5,7-13,15H2
InChIKeyVGCIEBZJHUETCX-UHFFFAOYSA-N
XLogP0.14
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.65
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(2,5-dimethylphenoxy)piperidin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione
CID 56522510
3-(4-benzylpiperazin-1-yl)sulfonylthiolane 1,1-dioxide
CID 20995140
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92763186
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 30670659
3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
CID 75440316
1-(4-chlorophenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
CID 27175600
(1,1-dioxothiolan-3-yl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 56809428
[(3S)-1,1-dioxothiolan-3-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 94474525
4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 42362615
N-[(1,1-dioxothiolan-3-yl)methyl]-2-pyridin-2-ylethanamine
CID 54914636
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-pyridin-2-ylpropanamide
CID 110389197
1-(2,4-dimethylphenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
CID 17408313

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione (CID 56522379) is 2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione is O=S1(=O)CCC(S(=O)(=O)N2CCN(Cn3ncn(CCc4ccccn4)c3=S)CC2)C1.
What is the InChIKey of 2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione?
The InChIKey is VGCIEBZJHUETCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O4S3/c25-30(26)12-5-17(13-30)31(27,28)23-10-8-21(9-11-23)15-24-18(29)22(14-20-24)7-4-16-3-1-2-6-19-16/h1-3,6,14,17H,4-5,7-13,15H2.
What are the key properties of 2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione?
2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione has a molecular weight of 486.65 g/mol, XLogP of 0.14, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazin-1-yl]methyl]-4-(2-pyridin-2-ylethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 56522379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).