2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

C21H26N6OS — CID 2090591

IUPAC2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCOc1ccccc1N1CCN(Cn2nc(-c3ccncc3)n(C)c2=S)CC1
InChIInChI=1S/C21H26N6OS/c1-3-28-19-7-5-4-6-18(19)26-14-12-25(13-15-26)16-27-21(29)24(2)20(23-27)17-8-10-22-11-9-17/h4-11H,3,12-16H2,1-2H3
InChIKeyYWYJWUUVPPKGQD-UHFFFAOYSA-N
MW410.55 g/mol
LogP3.19
Rot. Bonds6

About 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione

2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (PubChem CID 2090591) has the molecular formula C21H26N6OS and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
PubChem CID2090591
Molecular FormulaC21H26N6OS
Molecular Weight410.55 g/mol
Exact Mass410.19
IUPAC Name2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
SMILESCCOc1ccccc1N1CCN(Cn2nc(-c3ccncc3)n(C)c2=S)CC1
InChIInChI=1S/C21H26N6OS/c1-3-28-19-7-5-4-6-18(19)26-14-12-25(13-15-26)16-27-21(29)24(2)20(23-27)17-8-10-22-11-9-17/h4-11H,3,12-16H2,1-2H3
InChIKeyYWYJWUUVPPKGQD-UHFFFAOYSA-N
XLogP3.19
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-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-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 23300039
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-[(1S,2S)-2-methylcyclohexyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 41114999
4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 35931416
2-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9319434
5-(4-ethoxyphenyl)-4-(2-fluorophenyl)-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 26939336
4-methyl-2-(morpholin-4-ylmethyl)-5-phenyl-1,2,4-triazole-3-thione
CID 3115115
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 34508231
5-(4-chlorophenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione
CID 46799250
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]pyridine-4-carboxamide
CID 127042300
4-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 9193533
4-cyclopropyl-5-pyridin-4-yl-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9280699
4-(4-methylphenyl)-5-pyridin-4-yl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione
CID 30732419

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione (CID 2090591) is 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is CCOc1ccccc1N1CCN(Cn2nc(-c3ccncc3)n(C)c2=S)CC1.
What is the InChIKey of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
The InChIKey is YWYJWUUVPPKGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6OS/c1-3-28-19-7-5-4-6-18(19)26-14-12-25(13-15-26)16-27-21(29)24(2)20(23-27)17-8-10-22-11-9-17/h4-11H,3,12-16H2,1-2H3.
What are the key properties of 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione?
2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione has a molecular weight of 410.55 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-4-methyl-5-pyridin-4-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 2090591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).