2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione

C23H27N5OS — CID 18167565

IUPAC2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(/C=C/c2ccccc2)[nH]n1CN1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C23H27N5OS/c30-23-24-22(12-11-20-7-3-1-4-8-20)25-28(23)19-27-15-13-26(14-16-27)17-18-29-21-9-5-2-6-10-21/h1-12H,13-19H2,(H,24,25,30)/b12-11+
InChIKeyOKJQBDWQNAUYOW-VAWYXSNFSA-N
MW421.57 g/mol
LogP3.77
Rot. Bonds8

About 2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione

2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (PubChem CID 18167565) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
PubChem CID18167565
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
SMILESS=c1nc(/C=C/c2ccccc2)[nH]n1CN1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C23H27N5OS/c30-23-24-22(12-11-20-7-3-1-4-8-20)25-28(23)19-27-15-13-26(14-16-27)17-18-29-21-9-5-2-6-10-21/h1-12H,13-19H2,(H,24,25,30)/b12-11+
InChIKeyOKJQBDWQNAUYOW-VAWYXSNFSA-N
XLogP3.77
TPSA49.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-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

5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 18208292
2-[(4-methylpiperidin-1-yl)methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 18167497
2-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 55860081
1-(2-phenoxyethyl)-4-(2-phenylethenyl)piperazine
CID 174650325
2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 43067195
5-[(E)-2-(4-fluorophenyl)ethenyl]-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1H-1,2,4-triazole-3-thione
CID 18150117
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
1-(2-bromoethyl)-4-(2-phenoxyethyl)piperazine
CID 80674242
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 18167601
1-(2-phenoxyethyl)piperidin-4-one
CID 70278679
1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
4,6-dimethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidine
CID 12962125

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (CID 18167565) is 2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is S=c1nc(/C=C/c2ccccc2)[nH]n1CN1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is OKJQBDWQNAUYOW-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H27N5OS/c30-23-24-22(12-11-20-7-3-1-4-8-20)25-28(23)19-27-15-13-26(14-16-27)17-18-29-21-9-5-2-6-10-21/h1-12H,13-19H2,(H,24,25,30)/b12-11+.
What are the key properties of 2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 421.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 18167565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).