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

C19H26ClN5O2S2 — CID 42933978

IUPAC5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(C3CCS(=O)(=O)C3)CC2)c1=S
InChIInChI=1S/C19H26ClN5O2S2/c1-2-24-18(15-3-5-16(20)6-4-15)21-25(19(24)28)14-22-8-10-23(11-9-22)17-7-12-29(26,27)13-17/h3-6,17H,2,7-14H2,1H3
InChIKeyFRDAEYLRVSWFKF-UHFFFAOYSA-N
MW456.04 g/mol
LogP2.52
Rot. Bonds5

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

5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione (PubChem CID 42933978) has the molecular formula C19H26ClN5O2S2 and a molecular weight of 456.04 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
PubChem CID42933978
Molecular FormulaC19H26ClN5O2S2
Molecular Weight456.04 g/mol
Exact Mass455.12
IUPAC Name5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(C3CCS(=O)(=O)C3)CC2)c1=S
InChIInChI=1S/C19H26ClN5O2S2/c1-2-24-18(15-3-5-16(20)6-4-15)21-25(19(24)28)14-22-8-10-23(11-9-22)17-7-12-29(26,27)13-17/h3-6,17H,2,7-14H2,1H3
InChIKeyFRDAEYLRVSWFKF-UHFFFAOYSA-N
XLogP2.52
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.04
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9242647
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-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 18273459
2-[(4-benzylpiperazin-1-yl)methyl]-4-ethyl-5-phenyl-1,2,4-triazole-3-thione
CID 11463520
2-[4-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663836
5-(4-chlorophenyl)-2,4-bis(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 134121468
4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193533
(3R)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 8971441
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-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 71710584

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
The IUPAC name of 5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione (CID 42933978) is 5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione is CCn1c(-c2ccc(Cl)cc2)nn(CN2CCN(C3CCS(=O)(=O)C3)CC2)c1=S.
What is the InChIKey of 5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
The InChIKey is FRDAEYLRVSWFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O2S2/c1-2-24-18(15-3-5-16(20)6-4-15)21-25(19(24)28)14-22-8-10-23(11-9-22)17-7-12-29(26,27)13-17/h3-6,17H,2,7-14H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione?
5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione has a molecular weight of 456.04 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-4-ethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 42933978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).