4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

C20H24N6OS — CID 135476535

IUPAC4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccc(O)cc2)nn(CN2CCN(c3ccccn3)CC2)c1=S
InChIInChI=1S/C20H24N6OS/c1-2-25-19(16-6-8-17(27)9-7-16)22-26(20(25)28)15-23-11-13-24(14-12-23)18-5-3-4-10-21-18/h3-10,27H,2,11-15H2,1H3
InChIKeyGYZCLOKJIMKYBQ-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.98
Rot. Bonds5

About 4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione

4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (PubChem CID 135476535) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
PubChem CID135476535
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
SMILESCCn1c(-c2ccc(O)cc2)nn(CN2CCN(c3ccccn3)CC2)c1=S
InChIInChI=1S/C20H24N6OS/c1-2-25-19(16-6-8-17(27)9-7-16)22-26(20(25)28)15-23-11-13-24(14-12-23)18-5-3-4-10-21-18/h3-10,27H,2,11-15H2,1H3
InChIKeyGYZCLOKJIMKYBQ-UHFFFAOYSA-N
XLogP2.98
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-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-[[3-(4-chlorophenyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 24663836
4-ethyl-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,2,4-triazole-3-thione
CID 7661916
4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193533
4-ethyl-2-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9279467
4-(4-ethylpiperazin-1-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 112858073
[1-[(4-ethyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55861881
4-ethyl-5-(3-methylphenyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione
CID 78785988
4-[C-ethyl-N-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]phenol
CID 886973
5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 26939336
4-(2-hydroxyethyl)-5-phenyl-2-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-thione
CID 10733325
N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 71866668
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The IUPAC name of 4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione (CID 135476535) is 4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The canonical SMILES for 4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is CCn1c(-c2ccc(O)cc2)nn(CN2CCN(c3ccccn3)CC2)c1=S.
What is the InChIKey of 4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
The InChIKey is GYZCLOKJIMKYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-2-25-19(16-6-8-17(27)9-7-16)22-26(20(25)28)15-23-11-13-24(14-12-23)18-5-3-4-10-21-18/h3-10,27H,2,11-15H2,1H3.
What are the key properties of 4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione?
4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione has a molecular weight of 396.52 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-(4-hydroxyphenyl)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione is sourced from PubChem (CID 135476535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).