2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione

C17H24N5O2S2+ — CID 9235343

IUPAC2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c1=S
InChIInChI=1S/C17H23N5O2S2/c1-3-9-21-15(2)18-22(17(21)25)14-19-10-12-20(13-11-19)26(23,24)16-7-5-4-6-8-16/h3-8H,1,9-14H2,2H3/p+1
InChIKeyOLILXXRSVTWUPZ-UHFFFAOYSA-O
MW394.55 g/mol
LogP0.46
Rot. Bonds6

About 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione

2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 9235343) has the molecular formula C17H24N5O2S2+ and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID9235343
Molecular FormulaC17H24N5O2S2+
Molecular Weight394.55 g/mol
Exact Mass394.14
IUPAC Name2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c1=S
InChIInChI=1S/C17H23N5O2S2/c1-3-9-21-15(2)18-22(17(21)25)14-19-10-12-20(13-11-19)26(23,24)16-7-5-4-6-8-16/h3-8H,1,9-14H2,2H3/p+1
InChIKeyOLILXXRSVTWUPZ-UHFFFAOYSA-O
XLogP0.46
TPSA64.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 50.46
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'}

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Related Compounds

5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27368248
4-cyclopropyl-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 9244214
5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27367901
5-(furan-2-yl)-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4-phenyl-1,2,4-triazole-3-thione
CID 2426659
1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
CID 6948505
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
4-benzyl-5-methyl-2-[[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27085149
1-(4-methylphenyl)sulfonyl-4-[(5-phenyltetrazol-2-yl)methyl]piperazin-4-ium
CID 8008676
1-benzyl-4-(4-methylphenyl)sulfonylpiperazin-1-ium chloride
CID 18532110
4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26941317
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide
CID 8692384

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 9235343) is 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1c(C)nn(C[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c1=S.
What is the InChIKey of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is OLILXXRSVTWUPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N5O2S2/c1-3-9-21-15(2)18-22(17(21)25)14-19-10-12-20(13-11-19)26(23,24)16-7-5-4-6-8-16/h3-8H,1,9-14H2,2H3/p+1.
What are the key properties of 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 394.55 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9235343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).