4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione

C23H29N5O2S2 — CID 26941317

IUPAC4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(C)n(Cc4ccccc4)c3=S)CC2)c1
InChIInChI=1S/C23H29N5O2S2/c1-18-9-10-19(2)22(15-18)32(29,30)26-13-11-25(12-14-26)17-28-23(31)27(20(3)24-28)16-21-7-5-4-6-8-21/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyUIUUYFLVSVRSLA-UHFFFAOYSA-N
MW471.65 g/mol
LogP3.35
Rot. Bonds6

About 4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione

4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione (PubChem CID 26941317) has the molecular formula C23H29N5O2S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
PubChem CID26941317
Molecular FormulaC23H29N5O2S2
Molecular Weight471.65 g/mol
Exact Mass471.18
IUPAC Name4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(C)n(Cc4ccccc4)c3=S)CC2)c1
InChIInChI=1S/C23H29N5O2S2/c1-18-9-10-19(2)22(15-18)32(29,30)26-13-11-25(12-14-26)17-28-23(31)27(20(3)24-28)16-21-7-5-4-6-8-21/h4-10,15H,11-14,16-17H2,1-3H3
InChIKeyUIUUYFLVSVRSLA-UHFFFAOYSA-N
XLogP3.35
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 53.35
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

2-[4-[(4-benzyl-3-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27084310
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
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-phenylphthalazin-1-one
CID 38954975
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-(methylamino)-1,3,4-thiadiazole-2-thione
CID 9235540
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133819
1-(2-chlorophenyl)sulfonyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 26945221
4-benzyl-5-cyclopropyl-2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27394162
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione
CID 26940794
5-methyl-2-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27368248
(1S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248105
4-benzyl-5-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 27084693

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione (CID 26941317) is 4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione is Cc1ccc(C)c(S(=O)(=O)N2CCN(Cn3nc(C)n(Cc4ccccc4)c3=S)CC2)c1.
What is the InChIKey of 4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
The InChIKey is UIUUYFLVSVRSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S2/c1-18-9-10-19(2)22(15-18)32(29,30)26-13-11-25(12-14-26)17-28-23(31)27(20(3)24-28)16-21-7-5-4-6-8-21/h4-10,15H,11-14,16-17H2,1-3H3.
What are the key properties of 4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione?
4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione has a molecular weight of 471.65 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 26941317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).