4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

C17H19N3S2 — CID 4105359

IUPAC4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1cc(-c2n[nH]c(=S)n2C(C)c2ccccc2)cs1
InChIInChI=1S/C17H19N3S2/c1-3-7-15-10-14(11-22-15)16-18-19-17(21)20(16)12(2)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H,19,21)
InChIKeyCAWOEGSOGDTGOS-UHFFFAOYSA-N
MW329.49 g/mol
LogP5.23
Rot. Bonds5

About 4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4105359) has the molecular formula C17H19N3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4105359
Molecular FormulaC17H19N3S2
Molecular Weight329.49 g/mol
Exact Mass329.10
IUPAC Name4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCCCc1cc(-c2n[nH]c(=S)n2C(C)c2ccccc2)cs1
InChIInChI=1S/C17H19N3S2/c1-3-7-15-10-14(11-22-15)16-18-19-17(21)20(16)12(2)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H,19,21)
InChIKeyCAWOEGSOGDTGOS-UHFFFAOYSA-N
XLogP5.23
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-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-(3-Methylphenyl)-4-((2-thienylmethylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6879907
4-benzyl-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
CID 2383141
4-ethyl-5-(5-propylthien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4047335
4-Cyclohexyl-5-(2-thienyl)-1,2,4-triazole-3-thiol
CID 2816425
5-(3-ME-Phenyl)-4-(((5-ME-2-thienyl)methylene)amino)-4H-1,2,4-triazole-3-thiol
CID 6880400
3-(Thiophen-2-YL)-5-P-tolyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11543974
4-amino-3-(5-phenylthiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 25198769
4-(2-methylprop-2-enyl)-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 767260
4-hexyl-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
CID 2366372
4-allyl-5-(2-amino-5-phenyl-3-thienyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2816670
5-(2-amino-5-phenyl-3-thienyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2816672
1-benzyl-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 5349826

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 4105359) is 4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is CCCc1cc(-c2n[nH]c(=S)n2C(C)c2ccccc2)cs1.
What is the InChIKey of 4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CAWOEGSOGDTGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S2/c1-3-7-15-10-14(11-22-15)16-18-19-17(21)20(16)12(2)13-8-5-4-6-9-13/h4-6,8-12H,3,7H2,1-2H3,(H,19,21).
What are the key properties of 4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 329.49 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylethyl)-3-(5-propylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4105359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).