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

C18H25N5O2S2 — CID 30670659

IUPAC2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(=S)n1-c1ccccc1
InChIInChI=1S/C18H25N5O2S2/c1-15-19-22(18(26)23(15)16-5-3-2-4-6-16)14-20-8-10-21(11-9-20)17-7-12-27(24,25)13-17/h2-6,17H,7-14H2,1H3/t17-/m0/s1
InChIKeyLIUJGJFBBOGTOU-KRWDZBQOSA-N
MW407.57 g/mol
LogP1.47
Rot. Bonds4

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

2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione (PubChem CID 30670659) has the molecular formula C18H25N5O2S2 and a molecular weight of 407.57 g/mol. Its IUPAC name is 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
PubChem CID30670659
Molecular FormulaC18H25N5O2S2
Molecular Weight407.57 g/mol
Exact Mass407.14
IUPAC Name2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
SMILESCc1nn(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(=S)n1-c1ccccc1
InChIInChI=1S/C18H25N5O2S2/c1-15-19-22(18(26)23(15)16-5-3-2-4-6-16)14-20-8-10-21(11-9-20)17-7-12-27(24,25)13-17/h2-6,17H,7-14H2,1H3/t17-/m0/s1
InChIKeyLIUJGJFBBOGTOU-KRWDZBQOSA-N
XLogP1.47
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 51.47
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-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 92763186
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenylpyridazin-3-one
CID 94663619
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-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 71710584
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 96556945
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-phenyl-4,5-dihydropyridazin-3-one
CID 96557174
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
2-[[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione
CID 17495317
3-[4-[(Z)-2-methyl-3-phenylprop-2-enyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 84593330
3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 42916794

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione (CID 30670659) is 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione is Cc1nn(CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(=S)n1-c1ccccc1.
What is the InChIKey of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
The InChIKey is LIUJGJFBBOGTOU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25N5O2S2/c1-15-19-22(18(26)23(15)16-5-3-2-4-6-16)14-20-8-10-21(11-9-20)17-7-12-27(24,25)13-17/h2-6,17H,7-14H2,1H3/t17-/m0/s1.
What are the key properties of 2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione?
2-[[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-methyl-4-phenyl-1,2,4-triazole-3-thione has a molecular weight of 407.57 g/mol, XLogP of 1.47, 4 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]-5-methyl-4-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 30670659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).