2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione

C21H25N5O2S2 — CID 26940794

IUPAC2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2cnn(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2=S)c(C)c1
InChIInChI=1S/C21H25N5O2S2/c1-17-8-9-20(18(2)14-17)25-15-22-26(21(25)29)16-23-10-12-24(13-11-23)30(27,28)19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyZVUQYANHYVKKEE-UHFFFAOYSA-N
MW443.60 g/mol
LogP2.98
Rot. Bonds5

About 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione

2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione (PubChem CID 26940794) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione
PubChem CID26940794
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2cnn(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2=S)c(C)c1
InChIInChI=1S/C21H25N5O2S2/c1-17-8-9-20(18(2)14-17)25-15-22-26(21(25)29)16-23-10-12-24(13-11-23)30(27,28)19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyZVUQYANHYVKKEE-UHFFFAOYSA-N
XLogP2.98
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 55860724
2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-(2-methoxyphenyl)-1,2,4-triazole-3-thione
CID 25328720
4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 26941317
4-ethyl-2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 9234946
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dimethylphenyl)ethanone
CID 95971117
2-[[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 9243841
5-(methylamino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
CID 9235283
1,3-bis[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]imidazolidine-2-thione
CID 3101518
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one
CID 38954975
4-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethyl-3-methylaniline
CID 113080719
5-(4-methoxyphenyl)-4-methyl-2-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 55626863
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione (CID 26940794) is 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione is Cc1ccc(-n2cnn(CN3CCN(S(=O)(=O)c4ccccc4)CC3)c2=S)c(C)c1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is ZVUQYANHYVKKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-17-8-9-20(18(2)14-17)25-15-22-26(21(25)29)16-23-10-12-24(13-11-23)30(27,28)19-6-4-3-5-7-19/h3-9,14-15H,10-13,16H2,1-2H3.
What are the key properties of 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione?
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 443.60 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 26940794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).