4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

C20H22N4S — CID 567062

IUPAC4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCCC2)nc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C20H22N4S/c25-20-23(16-22-14-8-3-9-15-22)21-19(17-10-4-1-5-11-17)24(20)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKeyWCQYBGJFZCQXDB-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.51
Rot. Bonds4

About 4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione

4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione (PubChem CID 567062) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is 4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
PubChem CID567062
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione
SMILESS=c1n(CN2CCCCC2)nc(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C20H22N4S/c25-20-23(16-22-14-8-3-9-15-22)21-19(17-10-4-1-5-11-17)24(20)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKeyWCQYBGJFZCQXDB-UHFFFAOYSA-N
XLogP4.51
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,5-diphenyl-2-(piperidin-1-ylmethyl)-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

CID 2816440
CID 2816440
CID 801534
CID 801534
CID 2055391
CID 2055391
CID 670483
CID 670483
CID 677540
CID 677540
CID 2733187
CID 2733187
CID 6858627
CID 6858627
CID 2454984
CID 2454984
CID 803041
CID 803041
CID 2463107
CID 2463107
CID 16655363
CID 16655363
CID 847884
CID 847884

Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The IUPAC name of 4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione (CID 567062) is 4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is S=c1n(CN2CCCCC2)nc(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
The InChIKey is WCQYBGJFZCQXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S/c25-20-23(16-22-14-8-3-9-15-22)21-19(17-10-4-1-5-11-17)24(20)18-12-6-2-7-13-18/h1-2,4-7,10-13H,3,8-9,14-16H2.
What are the key properties of 4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione?
4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione has a molecular weight of 350.49 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-2-(piperidin-1-ylmethyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 567062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).