2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione

C25H31N5O2S2 — CID 30635627

IUPAC2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nn(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(=S)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H31N5O2S2/c1-19-3-7-21(8-4-19)24-26-29(25(33)30(24)22-9-5-20(2)6-10-22)18-27-12-14-28(15-13-27)23-11-16-34(31,32)17-23/h3-10,23H,11-18H2,1-2H3/t23-/m0/s1
InChIKeyIQAQCPKBSPJUGK-QHCPKHFHSA-N
MW497.69 g/mol
LogP3.45
Rot. Bonds5

About 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione

2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione (PubChem CID 30635627) has the molecular formula C25H31N5O2S2 and a molecular weight of 497.69 g/mol. Its IUPAC name is 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione
PubChem CID30635627
Molecular FormulaC25H31N5O2S2
Molecular Weight497.69 g/mol
Exact Mass497.19
IUPAC Name2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione
SMILESCc1ccc(-c2nn(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(=S)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H31N5O2S2/c1-19-3-7-21(8-4-19)24-26-29(25(33)30(24)22-9-5-20(2)6-10-22)18-27-12-14-28(15-13-27)23-11-16-34(31,32)17-23/h3-10,23H,11-18H2,1-2H3/t23-/m0/s1
InChIKeyIQAQCPKBSPJUGK-QHCPKHFHSA-N
XLogP3.45
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.69
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 30670659
5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 42933978
4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 18273459
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92763186
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 96556945
2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 71710584
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one
CID 94663619
4-(4-chlorophenyl)-2-[[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-5-(4-methylphenyl)-1,2,4-triazole-3-thione
CID 25360914
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione
CID 30670704
2-[[3,4-bis(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 51960875
N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 26000617

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione (CID 30635627) is 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione is Cc1ccc(-c2nn(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c(=S)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is IQAQCPKBSPJUGK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N5O2S2/c1-19-3-7-21(8-4-19)24-26-29(25(33)30(24)22-9-5-20(2)6-10-22)18-27-12-14-28(15-13-27)23-11-16-34(31,32)17-23/h3-10,23H,11-18H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione?
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 497.69 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 30635627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).