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

C17H25N5S — CID 791027

IUPAC3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CN2CCN(c3cccc(C)c3C)CC2)n[nH]c1=S
InChIInChI=1S/C17H25N5S/c1-4-22-16(18-19-17(22)23)12-20-8-10-21(11-9-20)15-7-5-6-13(2)14(15)3/h5-7H,4,8-12H2,1-3H3,(H,19,23)
InChIKeyIHHVLKYWSLFCER-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.90
Rot. Bonds4

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

3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 791027) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID791027
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CN2CCN(c3cccc(C)c3C)CC2)n[nH]c1=S
InChIInChI=1S/C17H25N5S/c1-4-22-16(18-19-17(22)23)12-20-8-10-21(11-9-20)15-7-5-6-13(2)14(15)3/h5-7H,4,8-12H2,1-3H3,(H,19,23)
InChIKeyIHHVLKYWSLFCER-UHFFFAOYSA-N
XLogP2.90
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-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-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
4-methyl-3-[[3-(trifluoromethyl)anilino]methyl]-1H-1,2,4-triazole-5-thione
CID 865372
5-{[(4-methylphenyl)amino]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 755890
5-((2,6-Dimethylanilino)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 668729
4-(2,3-Dimethylphenyl)-5-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 829349
4-Phenyl-5-(3-toluidinomethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 865919
5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 1778809
3-[(2,4-dimethylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 788481
5-[(2,5-dimethylanilino)methyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 847366
4-(3,4-dimethylphenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951872
5-benzyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 969256
5-Methyl(1,2,4)triazolo(4,3-a)quinoline-1(2H)-thione
CID 700904

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 791027) is 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(CN2CCN(c3cccc(C)c3C)CC2)n[nH]c1=S.
What is the InChIKey of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is IHHVLKYWSLFCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-4-22-16(18-19-17(22)23)12-20-8-10-21(11-9-20)15-7-5-6-13(2)14(15)3/h5-7H,4,8-12H2,1-3H3,(H,19,23).
What are the key properties of 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 331.49 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 791027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).