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

C19H27N5O2S2 — CID 18273459

IUPAC4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2cnn(CN3CCN(C4CCS(=O)(=O)C4)CC3)c2=S)c(C)c1
InChIInChI=1S/C19H27N5O2S2/c1-15-3-4-18(16(2)11-15)23-13-20-24(19(23)27)14-21-6-8-22(9-7-21)17-5-10-28(25,26)12-17/h3-4,11,13,17H,5-10,12,14H2,1-2H3
InChIKeyIIZXZGPIOBLVAN-UHFFFAOYSA-N
MW421.59 g/mol
LogP1.78
Rot. Bonds4

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

4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (PubChem CID 18273459) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
PubChem CID18273459
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC Name4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
SMILESCc1ccc(-n2cnn(CN3CCN(C4CCS(=O)(=O)C4)CC3)c2=S)c(C)c1
InChIInChI=1S/C19H27N5O2S2/c1-15-3-4-18(16(2)11-15)23-13-20-24(19(23)27)14-21-6-8-22(9-7-21)17-5-10-28(25,26)12-17/h3-4,11,13,17H,5-10,12,14H2,1-2H3
InChIKeyIIZXZGPIOBLVAN-UHFFFAOYSA-N
XLogP1.78
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 51.78
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]-4,5-bis(4-methylphenyl)-1,2,4-triazole-3-thione
CID 30635627
2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(2,4-dimethylphenyl)-1,2,4-triazole-3-thione
CID 26940794
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 30670659
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92763186
4-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-triazole-3-thione
CID 55860724
5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
CID 42933978
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 42916794
2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 25328626
4,5-dichloro-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]pyridazin-3-one
CID 22829830
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one
CID 94663619
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 96556945

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione (CID 18273459) is 4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is Cc1ccc(-n2cnn(CN3CCN(C4CCS(=O)(=O)C4)CC3)c2=S)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
The InChIKey is IIZXZGPIOBLVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-15-3-4-18(16(2)11-15)23-13-20-24(19(23)27)14-21-6-8-22(9-7-21)17-5-10-28(25,26)12-17/h3-4,11,13,17H,5-10,12,14H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione?
4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione has a molecular weight of 421.59 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 18273459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).