2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione

C19H27N5O2S2 — CID 30670704

IUPAC2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCCc1ccc(-c2nc(=S)n(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)[nH]2)cc1
InChIInChI=1S/C19H27N5O2S2/c1-2-15-3-5-16(6-4-15)18-20-19(27)24(21-18)14-22-8-10-23(11-9-22)17-7-12-28(25,26)13-17/h3-6,17H,2,7-14H2,1H3,(H,20,21,27)/t17-/m1/s1
InChIKeyKRFQPMBJASFMDU-QGZVFWFLSA-N
MW421.59 g/mol
LogP1.93
Rot. Bonds5

About 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione

2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione (PubChem CID 30670704) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione
PubChem CID30670704
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC Name2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione
SMILESCCc1ccc(-c2nc(=S)n(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)[nH]2)cc1
InChIInChI=1S/C19H27N5O2S2/c1-2-15-3-5-16(6-4-15)18-20-19(27)24(21-18)14-22-8-10-23(11-9-22)17-7-12-28(25,26)13-17/h3-6,17H,2,7-14H2,1H3,(H,20,21,27)/t17-/m1/s1
InChIKeyKRFQPMBJASFMDU-QGZVFWFLSA-N
XLogP1.93
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione (CID 30670704) is 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione is CCc1ccc(-c2nc(=S)n(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)[nH]2)cc1.
What is the InChIKey of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione?
The InChIKey is KRFQPMBJASFMDU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-2-15-3-5-16(6-4-15)18-20-19(27)24(21-18)14-22-8-10-23(11-9-22)17-7-12-28(25,26)13-17/h3-6,17H,2,7-14H2,1H3,(H,20,21,27)/t17-/m1/s1.
What are the key properties of 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione?
2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione has a molecular weight of 421.59 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-5-(4-ethylphenyl)-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 30670704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).